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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/C17H12ClNO2S.C6H15N/c1-9-2-4-10(5-3-9)15(20)16(22)14-12-8-11(18)6-7-13(12)19-17(14)21;1-4-7(5-2)6-3/h2-8,22H,1H3,(H,19,21);4-6H2,1-3H3/b16-14-;
ARPBJFKDNGKBIN-ULQCMBKMSA-N
CCN(CC)CC.CC1=CC=C(C=C1)C(=O)C(\S)=C1\C(=O)NC2=CC=C(Cl)C=C12
C23H27ClN2O2S
null
null
(3Z)-5-chloro-3-[2-(4-methylphenyl)-2-oxo-1-sulfanylethylidene]-2,3-dihydro-1H-indol-2-one; triethylamine
null
null
null
InChI=1S/C52H65ClN12O8S/c1-65(24-8-20-55-51(69)56-22-26-72-28-30-73-29-27-71-25-21-54-45(66)14-5-4-13-44-48-43(34-74-44)62-52(70)64-48)23-7-15-46(67)59-36-18-16-35(17-19-36)49(68)60-37-9-6-10-38(31-37)61-50-58-33-41(53)47(63-50)40-32-57-42-12-3-2-11-39(40)42/h2-3,6-7,9-12,15-19,31-33,43-44,48,57H,4-5,8,13-14,20-30,34H2...
ARPCJVVFIKPHFA-SFDVBDGFSA-N
CN(CCCNC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C/C=C/C(=O)NC3=CC=C(C=C3)C(=O)NC4=CC=CC(=C4)NC5=NC=C(C(=N5)C6=CNC7=CC=CC=C76)Cl
C52H65ClN12O8S
CN(CCCNC(=O)NCCOCCOCCOCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)CC=CC(=O)NC3=CC=C(C=C3)C(=O)NC4=CC=CC(=C4)NC5=NC=C(C(=N5)C6=CNC7=CC=CC=C76)Cl
4-[[(E)-4-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]propyl-methylamino]but-2-enoyl]amino]-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
4-[(2E)-4-[(3-{[(2-{2-[2-(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}ethoxy)ethoxy]ethoxy}ethyl)carbamoyl]amino}propyl)(methyl)amino]but-2-enamido]-N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
null
null
null
InChI=1S/C16H12O3/c1-3-10-4-5-11-12-6-7-14(17)9(2)15(12)19-16(18)13(11)8-10/h3-8,17H,1H2,2H3
ARPCLDLOZVEXFP-UHFFFAOYSA-N
CC1=C(C=CC2=C1OC(=O)C3=C2C=CC(=C3)C=C)O
C16H12O3
CC1=C(C=CC2=C1OC(=O)C3=C2C=CC(=C3)C=C)O
8-ethenyl-3-hydroxy-4-methylbenzo[c]chromen-6-one
8-ethenyl-3-hydroxy-4-methyl-6H-benzo[c]chromen-6-one
{"alternativeParents":["CHEMONTID:0001890","CHEMONTID:0003411","CHEMONTID:0003410","CHEMONTID:0000037","CHEMONTID:0000481","CHEMONTID:0004646","CHEMONTID:0004144","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000145","intermediateNodes":[...
{"wo":2}
null
InChI=1S/C20H13BrCl2FNO2/c1-2-19(26)27-9-8-13(20-16(22)4-3-5-17(20)23)14(11-25)12-6-7-18(24)15(21)10-12/h1,3-7,10,13-14H,8-9H2/t13-,14-/m1/s1
ARPDJHBCMVLMBJ-ZIAGYGMSSA-N
FC1=C(Br)C=C(C=C1)[C@@H](C#N)[C@@H](CCOC(=O)C#C)C1=C(Cl)C=CC=C1Cl
C20H13BrCl2FNO2
null
null
(3R,4S)-4-(3-bromo-4-fluorophenyl)-4-cyano-3-(2,6-dichlorophenyl)butyl prop-2-ynoate
null
null
null
InChI=1S/C18H11BrF3N9O3S/c1-2-35(33,34)17-15(31-16(32)11-3-10(19)5-24-14(11)27-28-31)26-12-6-23-13(8-29(12)17)30-7-9(4-25-30)18(20,21)22/h3-8H,2H2,1H3
ARPDXEMGVQATAY-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=NC(=CN12)N1C=C(C=N1)C(F)(F)F)N1N=NC2=NC=C(Br)C=C2C1=O
C18H11BrF3N9O3S
null
null
6-bromo-3-[3-(ethanesulfonyl)-6-[4-(trifluoromethyl)-1H-pyrazol-1-yl]imidazo[1,2-a]pyrazin-2-yl]-3H,4H-pyrido[2,3-d][1,2,3]triazin-4-one
null
null
null
InChI=1S/C29H38N6O3/c1-31(2)28-19-26(35(30-28)25-9-8-22-6-4-5-7-23(22)18-25)27(36)20-33-12-10-24(11-13-33)32(3)29(37)21-34-14-16-38-17-15-34/h4-9,18-19,24H,10-17,20-21H2,1-3H3
ARPHEZAFHANZJL-UHFFFAOYSA-N
CN(C)C1=NN(C(=C1)C(=O)CN1CCC(CC1)N(C)C(=O)CN1CCOCC1)C1=CC2=C(C=CC=C2)C=C1
C29H38N6O3
CN(C)C1=NN(C(=C1)C(=O)CN1CCC(CC1)N(C)C(=O)CN1CCOCC1)C1=CC2=C(C=CC=C2)C=C1
null
N-(1-{2-[3-(dimethylamino)-1-(naphthalen-2-yl)-1H-pyrazol-5-yl]-2-oxoethyl}piperidin-4-yl)-N-methyl-2-(morpholin-4-yl)acetamide
null
null
null
InChI=1S/C33H32F4O3/c1-3-5-19-6-8-20(9-7-19)33(38)40-25-14-22-11-10-21-13-23(15-26(34)31(21)32(22)29(37)18-25)30-27(35)16-24(17-28(30)36)39-12-4-2/h10-11,13-20H,3-9,12H2,1-2H3/t19-,20-
ARPJBMTYIPDCQY-MXVIHJGJSA-N
CCCOC1=CC(F)=C(C(F)=C1)C1=CC2=CC=C3C=C(OC(=O)[C@H]4CC[C@H](CCC)CC4)C=C(F)C3=C2C(F)=C1
C33H32F4O3
null
null
7-(2,6-difluoro-4-propoxyphenyl)-4,5-difluorophenanthren-2-yl (1s,4r)-4-propylcyclohexane-1-carboxylate
null
null
null
InChI=1S/C43H42F3N9O3/c1-29-8-9-31(25-30(29)10-12-35-27-47-39-7-4-17-48-55(35)39)41(57)49-33-11-13-38(36(26-33)43(44,45)46)53-23-21-52(22-24-53)34-14-18-51(19-15-34)28-32-5-2-3-6-37(32)54-20-16-40(56)50-42(54)58/h2-9,11,13,17,25-27,34H,14-16,18-24,28H2,1H3,(H,49,57)(H,50,56,58)
ARPKWSPPLBWEMM-UHFFFAOYSA-N
CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)N3CCN(CC3)C4CCN(CC4)CC5=CC=CC=C5N6CCC(=O)NC6=O)C(F)(F)F)C#CC7=CN=C8N7N=CC=C8
C43H42F3N9O3
CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)N3CCN(CC3)C4CCN(CC4)CC5=CC=CC=C5N6CCC(=O)NC6=O)C(F)(F)F)C#CC7=CN=C8N7N=CC=C8
N-[4-[4-[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
N-{4-[4-(1-{[2-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]methyl}piperidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl}-3-(2-{imidazo[1,2-b]pyridazin-3-yl}ethynyl)-4-methylbenzamide
null
null
null
InChI=1S/C21H17ClF2N6O3/c1-12-10-16(13-6-8-14(22)9-7-13)25-26-19(12)32-11-15-17(30-21(31)29(2)27-28-30)4-3-5-18(15)33-20(23)24/h3-10,20H,11H2,1-2H3
ARPMQNDJQUXEJK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(N=N2)C2=CC=C(Cl)C=C2)C(OC(F)F)=CC=C1
C21H17ClF2N6O3
null
null
1-[2-({[6-(4-chlorophenyl)-4-methylpyridazin-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/C16H12F2N2S.BrH/c1-9-15(20-6-5-19-16(20)21-9)11-4-2-3-10-7-13(17)14(18)8-12(10)11;/h2-4,7-8H,5-6H2,1H3;1H
ARPSMWBXTZNGQM-UHFFFAOYSA-N
CC1=C(N2CCN=C2S1)C3=CC=CC4=CC(=C(C=C43)F)F.Br
C16H13BrF2N2S
CC1=C(N2CCN=C2S1)C3=CC=CC4=CC(=C(C=C43)F)F.Br
3-(6,7-difluoronaphthalen-1-yl)-2-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrobromide
3-(6,7-difluoronaphthalen-1-yl)-2-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole hydrobromide
null
null
null
InChI=1S/C20H23BrClNO2/c1-12(2)25-17-10-23-9-16(22)18(17)20(11-24-20)13-6-7-14(15(21)8-13)19(3,4)5/h6-10,12H,11H2,1-5H3
ARPWCEYVWQMBDR-UHFFFAOYSA-N
CC(C)OC1=CN=CC(Cl)=C1C1(CO1)C1=CC(Br)=C(C=C1)C(C)(C)C
C20H23BrClNO2
null
null
4-[2-(3-bromo-4-tert-butylphenyl)oxiran-2-yl]-3-chloro-5-(propan-2-yloxy)pyridine
null
null
null
InChI=1S/C19H16F4N2O3/c1-27-11-28-18(26)8-15(13-5-6-17(25-10-13)19(21,22)23)16(9-24)12-3-2-4-14(20)7-12/h2-7,10,15-16H,8,11H2,1H3/t15-,16+/m1/s1
ARQGSLZVZCYQJI-CVEARBPZSA-N
COCOC(=O)C[C@@H]([C@@H](C#N)C1=CC(F)=CC=C1)C1=CN=C(C=C1)C(F)(F)F
C19H16F4N2O3
null
null
methoxymethyl (3S,4R)-4-cyano-4-(3-fluorophenyl)-3-[6-(trifluoromethyl)pyridin-3-yl]butanoate
null
null
null
InChI=1S/C20H35N3O7S3/c1-5-9-15(10-6-2)30-20(24)22-32(25,26)18-13-16-17(21-7-3)14-23(11-8-12-29-4)33(27,28)19(16)31-18/h13,15,17,21H,5-12,14H2,1-4H3,(H,22,24)
ARQGWDHQDAXGEO-UHFFFAOYSA-N
CCCC(CCC)OC(=O)N[S](=O)(=O)C1=CC2=C(S1)[S](=O)(=O)N(CCCOC)CC2NCC
C20H35N3O7S3
null
null
heptan-4-yl N-{[4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-2H,3H,4H-1λ⁶-thieno[3,2-e][1,2]thiazin-6-yl]sulfonyl}carbamate
null
null
null
InChI=1S/C24H16ClF2N3O2/c25-17-6-7-22(26)19(9-17)18(10-23(31)32-14-15-4-2-1-3-5-15)21(12-29)20-8-16(11-28)13-30-24(20)27/h1-9,13,18,21H,10,14H2/t18-,21+/m1/s1
ARQJZCQXKKBXTN-NQIIRXRSSA-N
FC1=C(C=C(Cl)C=C1)[C@@H](CC(=O)OCC1=CC=CC=C1)[C@H](C#N)C1=C(F)N=CC(=C1)C#N
C24H16ClF2N3O2
null
null
benzyl (3S,4S)-3-(5-chloro-2-fluorophenyl)-4-cyano-4-(5-cyano-2-fluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C37H65IO4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-36(40)42-37(3,38)34-41-35(39)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h6,8,12,14,18-19H,4-5,7,9-11,13,15-17,20-34H2,1-3H3/b8-6-,14-12-,19-18-
ARQKXKUNRIZAFC-MWSZCINKSA-N
CCCCCCCCCCCCCCCC(=O)OCC(C)(I)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
C37H65IO4
CCCCCCCCCCCCCCCC(=O)OCC(C)(I)OC(=O)CCCCCCCC=CCC=CCC=CCC
null
1-(hexadecanoyloxy)-2-iodopropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
null
null
null
InChI=1S/C16H15FN4O3/c1-9-5-13(17)12(14-10(7-18)8-21(2)19-14)6-11(9)15(20-24-4)16(22)23-3/h5-6,8H,1-4H3
ARQLIZDSXFILTE-UHFFFAOYSA-N
CON=C(C(=O)OC)C1=C(C)C=C(F)C(=C1)C1=NN(C)C=C1C#N
C16H15FN4O3
null
null
methyl 2-[5-(4-cyano-1-methyl-1H-pyrazol-3-yl)-4-fluoro-2-methylphenyl]-2-(methoxyimino)acetate
null
null
null
InChI=1S/C29H24ClN3O4/c1-33(21-9-5-15-31-17-21)27(35)23-24(18-7-3-2-4-8-18)29(19-11-13-20(30)14-12-19)28(36,26(23)34)25-22(37-29)10-6-16-32-25/h2-17,23-24,26,34,36H,1H3/t23-,24-,26-,28+,29+/m1/s1
ARQPPSBDULDBQA-IDAMAFBJSA-N
CN(C(=O)[C@H]1[C@@H](O)[C@@]2(O)C3=NC=CC=C3O[C@]2([C@@H]1C1=CC=CC=C1)C1=CC=C(Cl)C=C1)C1=CN=CC=C1
C29H24ClN3O4
null
null
(2S,3R,4R,5S,6R)-6-(4-chlorophenyl)-2,3-dihydroxy-N-methyl-5-phenyl-N-(pyridin-3-yl)-7-oxa-12-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxamide
null
null
null
InChI=1S/C22H19F4N7O2/c1-4-6-13-7-5-8-16(33-22(34)31(3)29-30-33)14(13)11-35-18-10-15(23)17(9-12(18)2)32-20(19(24)25)27-21(26)28-32/h4-10,19H,11H2,1-3H3
ARQQYKZIWRCBJH-UHFFFAOYSA-N
CC=CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(N2N=C(F)N=C2C(F)F)C(F)=C1
C22H19F4N7O2
null
null
1-[2-({4-[5-(difluoromethyl)-3-fluoro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-methylphenoxy}methyl)-3-(prop-1-en-1-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H7BrFN7O/c1-22-12(15)20-11(21-22)10-9(2-8(14)6-17-10)23-13-18-4-7(3-16)5-19-13/h2,4-6H,1H3
ARQSCSUKVRASSP-UHFFFAOYSA-N
CN1N=C(N=C1F)C1=C(OC2=NC=C(C=N2)C#N)C=C(Br)C=N1
C13H7BrFN7O
CN1N=C(N=C1F)C1=C(OC2=NC=C(C=N2)C#N)C=C(Br)C=N1
null
2-{[5-bromo-2-(5-fluoro-1-methyl-1H-1,2,4-triazol-3-yl)pyridin-3-yl]oxy}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C10H9F3N8O3S/c1-14-25(22,23)9-16-2-4(17-9)6-15-3-5(19-20-6)7-18-8(24-21-7)10(11,12)13/h3-4,14H,2H2,1H3,(H,16,17)
ARQSHDBACFJMEA-UHFFFAOYSA-N
CN[S](=O)(=O)C1=NCC(N1)C1=NN=C(C=N1)C1=NOC(=N1)C(F)(F)F
C10H9F3N8O3S
null
null
N-methyl-5-{6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazin-3-yl}-4,5-dihydro-1H-imidazole-2-sulfonamide
null
null
null
InChI=1S/C22H22ClFN6O2S/c1-5-32-21-20(23)14(3)25-29(21)18-10-13(2)19(11-16(18)24)33-12-15-8-6-7-9-17(15)30-22(31)28(4)26-27-30/h6-11H,5,12H2,1-4H3
ARQUKNGSSFFKKK-UHFFFAOYSA-N
CCOC1=C(Cl)C(C)=NN1C1=C(F)C=C(SCC2=C(C=CC=C2)N2N=NN(C)C2=O)C(C)=C1
C22H22ClFN6O2S
null
null
1-[2-({[4-(4-chloro-5-ethoxy-3-methyl-1H-pyrazol-1-yl)-5-fluoro-2-methylphenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H19BrF2N4O2/c1-14-9-10-16(24)12-19(14)15-5-3-6-17(11-15)32-13-20-18(22(25)26)7-4-8-21(20)30-23(31)29(2)27-28-30/h3-12,22H,13H2,1-2H3
ARQXBANFDLTWDU-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(=CC=C2)C2=C(C)C=CC(Br)=C2)C(=CC=C1)C(F)F
C23H19BrF2N4O2
null
null
1-{2-[({5'-bromo-2'-methyl-[1,1'-biphenyl]-3-yl}oxy)methyl]-3-(difluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H14ClF4IN4OS/c1-31-21(33)32(30-29-31)19-4-2-3-18(28)15(19)11-34-20-10-17(23)14(9-16(20)22(25,26)27)12-5-7-13(24)8-6-12/h2-10H,11H2,1H3
ARRAGXZQDNYBOV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C(Cl)=C2)C2=CC=C(F)C=C2)C(F)(F)F)C(I)=CC=C1
C22H14ClF4IN4OS
null
null
1-[2-({[2-chloro-4'-fluoro-5-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]sulfanyl}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H15F5N8O3S/c1-8-5-4-6-10(30-16(31)29(2)26-27-30)9(8)7-33-15(17(20,21)22)25-24-14(32-3)11-12(13(18)19)34-28-23-11/h4-6,13H,7H2,1-3H3
ARRDZUYDFPRJPI-UHFFFAOYSA-N
COC(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)(F)F)C1=C(SN=N1)C(F)F
C17H15F5N8O3S
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-{[5-(difluoromethyl)-1,2,3-thiadiazol-4-yl](methoxy)methylidene}-2,2,2-trifluoroethanehydrazonate
null
null
null
InChI=1S/C30H36F3N7O3/c1-17-13-39(14-18(2)38(17)5)26-10-24(31)21(20-11-34-30(35-12-20)40-6-7-43-16-19(40)3)8-25(26)36-29(42)23-15-37(4)27(41)9-22(23)28(32)33/h8-12,15,17-19,28H,6-7,13-14,16H2,1-5H3,(H,36,42)/t17-,18+,19-/m0/s1
ARRGSKGNSFDJAS-OTWHNJEPSA-N
C[C@@H]1CN(C[C@@H](N1C)C)C2=C(C=C(C(=C2)F)C3=CN=C(N=C3)N4CCOC[C@@H]4C)NC(=O)C5=CN(C(=O)C=C5C(F)F)C
C30H36F3N7O3
CC1CN(CC(N1C)C)C2=C(C=C(C(=C2)F)C3=CN=C(N=C3)N4CCOCC4C)NC(=O)C5=CN(C(=O)C=C5C(F)F)C
4-(difluoromethyl)-N-[4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
4-(difluoromethyl)-N-(4-fluoro-5-{2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-5-yl}-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
null
null
null
InChI=1S/C19H23F7N2O4S2/c1-5-14(12-6-8-13(9-7-12)28(29)30)16(2,15(33)27(3)4)34(31,32)11-10-17(20,21)18(22,23)19(24,25)26/h6-9,14H,5,10-11H2,1-4H3
ARRIAQSUFXSDAI-UHFFFAOYSA-N
CCC(C1=CC=C(C=C1)[N](=O)=O)C(C)(C(=S)N(C)C)[S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F
C19H23F7N2O4S2
null
null
2-(3,3,4,4,5,5,5-heptafluoropentanesulfonyl)-N,N,2-trimethyl-3-(4-nitrophenyl)pentanethioamide
null
null
null
InChI=1S/C23H28O3/c1-4-5-18-10-15(2)22(16(3)11-18)23-20(24)13-19(14-21(23)25)12-17-6-8-26-9-7-17/h10-11,17,19,23H,6-9,12-14H2,1-3H3
ARRKVRIHYRFAFT-UHFFFAOYSA-N
CC#CC1=CC(=C(C(=C1)C)C2C(=O)CC(CC2=O)CC3CCOCC3)C
C23H28O3
CC#CC1=CC(=C(C(=C1)C)C2C(=O)CC(CC2=O)CC3CCOCC3)C
2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione
2-[2,6-dimethyl-4-(prop-1-yn-1-yl)phenyl]-5-[(oxan-4-yl)methyl]cyclohexane-1,3-dione
null
{"jp":1,"wo":2,"cn":1,"us":1}
null
InChI=1S/C43H69N13O13/c1-22(2)18-29(38(64)55-34(24(4)58)42(68)69)54-40(66)31-13-9-17-56(31)41(67)23(3)50-37(63)27(12-8-16-48-43(46)47)53-39(65)30(21-57)51-33(60)20-49-36(62)28(14-15-32(45)59)52-35(61)26(44)19-25-10-6-5-7-11-25/h5-7,10-11,22-24,26-31,34,57-58H,8-9,12-21,44H2,1-4H3,(H2,45,59)(H,49,62)(H,50,63)(H,51,60)(H...
ARRLAQOMYDMKKD-WLLNTYDVSA-N
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C43H69N13O13
null
null
(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-carbamoylbutanamido]acetamido}-3-hydroxypropanamido]-5-carbamimidamidopentanamido]propanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C20H18ClN3O2/c1-24(12-17-22-16-5-3-2-4-15(16)18(25)23-17)19(26)20(10-11-20)13-6-8-14(21)9-7-13/h2-9H,10-12H2,1H3,(H,22,23,25)
ARRMHYZYADESMT-UHFFFAOYSA-N
CN(CC1=NC2=CC=CC=C2C(=O)N1)C(=O)C3(CC3)C4=CC=C(C=C4)Cl
C20H18ClN3O2
CN(CC1=NC2=CC=CC=C2C(=O)N1)C(=O)C3(CC3)C4=CC=C(C=C4)Cl
1-(4-chlorophenyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropane-1-carboxamide
1-(4-chlorophenyl)-N-methyl-N-[(4-oxo-1,4-dihydroquinazolin-2-yl)methyl]cyclopropane-1-carboxamide
{"alternativeParents":["CHEMONTID:0002363","CHEMONTID:0000291","CHEMONTID:0001099","CHEMONTID:0002524","CHEMONTID:0001030","CHEMONTID:0003890","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
null
null
InChI=1S/C19H12ClF3N6O3S/c1-2-33(31,32)14-7-10(13-8-11(20)5-6-24-13)9-25-17(14)29-18(30)12-3-4-15(19(21,22)23)26-16(12)27-28-29/h3-9H,2H2,1H3
ARRQFOUVRAXBAT-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1=CC(Cl)=CC=N1)N1N=NC2=NC(=CC=C2C1=O)C(F)(F)F
C19H12ClF3N6O3S
null
null
3-[4-chloro-5'-(ethanesulfonyl)-[2,3'-bipyridin]-6'-yl]-7-(trifluoromethyl)-3H,4H-pyrido[2,3-d][1,2,3]triazin-4-one
null
null
null
InChI=1S/C38H40ClF3N6O5/c1-3-4-5-6-7-8-9-10-17-22-31(49)52-36(35(50)47(2)28-20-15-12-16-21-28)53-37(51)45-34-32(26-18-13-11-14-19-26)30(24-43)46-48(34)33-29(39)23-27(25-44-33)38(40,41)42/h11-16,18-21,23,25,36H,3-10,17,22H2,1-2H3,(H,45,51)
ARRSADJVRBCKHE-UHFFFAOYSA-N
CCCCCCCCCCCC(=O)OC(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C#N)C1=CC=CC=C1)C(=O)N(C)C1=CC=CC=C1
C38H40ClF3N6O5
CCCCCCCCCCCC(=O)OC(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C#N)C1=CC=CC=C1)C(=O)N(C)C1=CC=CC=C1
null
[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyano-4-phenyl-1H-pyrazol-5-yl}carbamoyl)oxy][methyl(phenyl)carbamoyl]methyl dodecanoate
null
null
null
InChI=1S/C43H34N4Si/c1-48(2,3)34-15-11-14-33(27-34)46-39-18-9-7-16-35(39)36-25-24-31(26-41(36)46)29-20-22-30(23-21-29)38-28-44-42-37-17-8-10-19-40(37)47(43(42)45-38)32-12-5-4-6-13-32/h4-28H,1-3H3
ARRUSAABEWGZMM-UHFFFAOYSA-N
C[Si](C)(C)C1=CC=CC(=C1)N1C2=CC=CC=C2C2=CC=C(C=C12)C1=CC=C(C=C1)C1=CN=C2C(=N1)N(C1=CC=CC=C21)C1=CC=CC=C1
C43H34N4Si
C[Si](C)(C)C1=CC=CC(=C1)N1C2=CC=CC=C2C2=CC=C(C=C12)C1=CC=C(C=C1)C1=CN=C2C(=N1)N(C1=CC=CC=C21)C1=CC=CC=C1
null
2-(4-{5-phenyl-5H-pyrazino[2,3-b]indol-3-yl}phenyl)-9-[3-(trimethylsilyl)phenyl]-9H-carbazole
null
null
null
InChI=1S/C35H21N3O/c1-3-11-27-25(9-1)31(26-10-2-4-12-28(26)32(27)24-8-7-19-36-20-24)22-15-17-23(18-16-22)33-35-34(38-21-37-33)29-13-5-6-14-30(29)39-35/h1-21H
ARRWRGKMIIGSDT-UHFFFAOYSA-N
C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2C4=CN=CC=C4)C5=CC=C(C=C5)C6=NC=NC7=C6OC8=CC=CC=C87
C35H21N3O
C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2C4=CN=CC=C4)C5=CC=C(C=C5)C6=NC=NC7=C6OC8=CC=CC=C87
4-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
6-{4-[10-(pyridin-3-yl)anthracen-9-yl]phenyl}-8-oxa-3,5-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C42H24N2O2/c1-3-11-25(12-4-1)43-35-22-36-30(19-29(35)31-20-33-27-15-7-9-17-39(27)45-41(33)23-37(31)43)32-21-34-28-16-8-10-18-40(28)46-42(34)24-38(32)44(36)26-13-5-2-6-14-26/h1-24H
ARSAMBVQKPBOAP-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C1C=C1N(C3=CC4=C(C=C3C1=C2)C1=CC2=C(OC3=CC=CC=C23)C=C1N4C1=CC=CC=C1)C1=CC=CC=C1
C42H24N2O2
null
null
17,21-diphenyl-13,25-dioxa-17,21-diazanonacyclo[18.14.0.0³,¹⁸.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³⁴.0²⁴,³².0²⁶,³¹]tetratriaconta-1,3(18),4,6(14),7,9,11,15,19,22,24(32),26,28,30,33-pentadecaene
null
null
null
InChI=1S/C45H71N13O14/c1-25(42(69)57-20-8-15-34(57)41(68)54-30(22-26-10-3-2-4-11-26)38(65)55-31(23-59)39(66)56-32(24-60)44(71)72)51-40(67)33-14-9-21-58(33)43(70)29(13-7-19-50-45(48)49)53-37(64)28(12-5-6-18-46)52-36(63)27(47)16-17-35(61)62/h2-4,10-11,25,27-34,59-60H,5-9,12-24,46-47H2,1H3,(H,51,67)(H,52,63)(H,53,64)(H,54...
ARSBFDSBYXPIHI-NTIAKZIUSA-N
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O
C45H71N13O14
null
null
(4S)-4-amino-4-{[(1S)-5-amino-1-{[(2S)-5-carbamimidamido-1-[(2S)-2-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}pentyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C46H28O/c1-2-13-30-26-32(25-24-29(30)12-1)31-15-11-16-34(27-31)43-36-18-5-7-20-38(36)44(39-21-8-6-19-37(39)43)46-35-17-4-3-14-33(35)28-42-45(46)40-22-9-10-23-41(40)47-42/h1-28H/i1D,2D,11D,12D,13D,15D,16D,24D,25D,26D,27D
ARSHITJREOGVDP-HXLOCUJVSA-N
[2H]C1=C([2H])C2=C(C([2H])=C1[2H])C([2H])=C(C([2H])=C2[2H])C1=C([2H])C([2H])=C([2H])C(=C1[2H])C1=C2C=CC=CC2=C(C2=C1C=CC=C2)C1=C2C(OC3=CC=CC=C23)=CC2=CC=CC=C12
C46H28O
null
null
9-(10-{3-[(1,3,4,5,6,7,8-²H₇)naphthalen-2-yl](2,4,5,6-²H₄)phenyl}anthracen-9-yl)-17-oxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaene
null
null
null
InChI=1S/C18H11BrF2O2/c19-10-5-6-12(14(21)9-10)18-16(23)8-7-15(22)17(18)11-3-1-2-4-13(11)20/h1-9,22-23H
ARSJLXPFVGHYJM-UHFFFAOYSA-N
OC1=CC=C(O)C(C2=C(F)C=C(Br)C=C2)=C1C1=C(F)C=CC=C1
C18H11BrF2O2
null
null
6-(4-bromo-2-fluorophenyl)-2'-fluoro-[1,1'-biphenyl]-2,5-diol
null
null
null
InChI=1S/C12H21F3OS2/c13-12(14,15)7-1-2-9-18(16)10-4-6-11-5-3-8-17-11/h11H,1-10H2
ARSJMFYZOTXOSO-UHFFFAOYSA-N
FC(F)(F)CCCC[S](=O)CCCC1CCCS1
C12H21F3OS2
null
null
2-[3-(5,5,5-trifluoropentanesulfinyl)propyl]thiolane
null
null
null
InChI=1S/C27H30Si/c1-4-5-7-10-22-14-17-23(18-15-22)27-20-24-16-13-21(2)19-26(24)28(27,3)25-11-8-6-9-12-25/h6,8-9,11-20H,4-5,7,10H2,1-3H3/t28-/m0/s1
ARSKVWLGSARKCH-NDEPHWFRSA-N
CCCCCC1=CC=C(C=C1)C1=CC2=CC=C(C)C=C2[Si@]1(C)C1=CC=CC=C1
C27H30Si
null
null
(1R)-1,6-dimethyl-2-(4-pentylphenyl)-1-phenyl-1H-1-benzosilole
null
null
null
InChI=1S/C35H29N8O2P/c1-44-28-22-18-26(19-23-28)42-34(36-38-40-42)33(35-37-39-41-43(35)27-20-24-29(45-2)25-21-27)46(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-25H,1-2H3
ARSLRXGEHIKWSM-UHFFFAOYSA-N
COC1=CC=C(C=C1)N2C(=NN=N2)C(=P(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C6=NN=NN6C7=CC=C(C=C7)OC
C35H29N8O2P
COC1=CC=C(C=C1)N2C(=NN=N2)C(=P(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C6=NN=NN6C7=CC=C(C=C7)OC
bis[1-(4-methoxyphenyl)tetrazol-5-yl]methylidene-triphenyl-lambda5-phosphane
1-(4-methoxyphenyl)-5-{[1-(4-methoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl](triphenyl-λ⁵-phosphanylidene)methyl}-1H-1,2,3,4-tetrazole
{"alternativeParents":["CHEMONTID:0000306","CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000400","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001814","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C21H27NO5/c1-15-17(22-18(27-15)16-9-5-4-6-10-16)11-7-8-12-20(2)13-25-21(3,19(23)24)26-14-20/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,23,24)/t20-,21+
ARSOFMKUTFHVHX-OYRHEFFESA-N
CC1=C(CCCC[C@]2(C)CO[C@@](C)(OC2)C(O)=O)N=C(O1)C1=CC=CC=C1
C21H27NO5
null
null
(2s,5s)-2,5-dimethyl-5-[4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)butyl]-1,3-dioxane-2-carboxylic acid
null
{"ep":2,"us":8}
null
InChI=1S/C20H19F3N4O3/c1-3-27-18(29)14(11-24-27)17(28)15-19(30)26(10-9-20(21,22)23)16(12(2)25-15)13-7-5-4-6-8-13/h4-8,11,29H,3,9-10H2,1-2H3
ARSYSXLVLVXPQM-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=NC(C)=C(N(CCC(F)(F)F)C2=O)C2=CC=CC=C2)=C1O
C20H19F3N4O3
CCN1N=CC(C(=O)C2=NC(C)=C(N(CCC(F)(F)F)C2=O)C2=CC=CC=C2)=C1O
null
3-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-5-methyl-6-phenyl-1-(3,3,3-trifluoropropyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C20H15N3O2/c1-2-10-25-20(24)12-18(16-8-9-23-17(11-16)13-21)19(14-22)15-6-4-3-5-7-15/h1,3-9,11,18-19H,10,12H2/t18-,19+/m1/s1
ARSYZJCWFXDOHZ-MOPGFXCFSA-N
O=C(C[C@@H]([C@@H](C#N)C1=CC=CC=C1)C1=CC=NC(=C1)C#N)OCC#C
C20H15N3O2
null
null
prop-2-yn-1-yl (3S,4R)-4-cyano-3-(2-cyanopyridin-4-yl)-4-phenylbutanoate
null
null
null
InChI=1S/C26H32N3O3P/c1-3-27-26(31)20-6-4-5-17(13-20)16-33(2,32)28-21-10-11-23-19(14-21)9-12-25(30)29(23)24-15-22(24)18-7-8-18/h4-6,10-11,13-14,18,22,24H,3,7-9,12,15-16H2,1-2H3,(H,27,31)(H,28,32)
ARSZABFBULMWJF-UHFFFAOYSA-N
CCNC(=O)C1=CC=CC(C[P](C)(=O)NC2=CC=C3N(C4CC4C4CC4)C(=O)CCC3=C2)=C1
C26H32N3O3P
null
null
3-({[(1-{[1,1'-bi(cyclopropane)]-2-yl}-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)amino](methyl)phosphoryl}methyl)-N-ethylbenzamide
null
null
null
InChI=1S/C11H13ClO/c12-10-4-1-8-2-5-11(13)6-3-9(8)7-10/h1,4,7,11,13H,2-3,5-6H2
ARTARXMRUBOZJG-UHFFFAOYSA-N
OC1CCC2=CC=C(Cl)C=C2CC1
C11H13ClO
null
null
2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ol
null
null
null
InChI=1S/C20H24O5S/c1-2-18(26-15-1)5-3-17-4-6-19-20(16-17)25-14-12-23-10-8-21-7-9-22-11-13-24-19/h1-6,15-16H,7-14H2/b5-3+
ARTATHPKONWXKE-HWKANZROSA-N
C1COCCOC2=CC=C(\C=C\C3=CC=CS3)C=C2OCCOCCO1
C20H24O5S
C1COCCOC2=CC=C(C=CC3=CC=CS3)C=C2OCCOCCO1
null
15-[(E)-2-(thiophen-2-yl)ethenyl]-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine
null
null
null
InChI=1S/C9H13ClN2O3S.ClH/c1-15-9-3-2-7(6-8(9)11)16(13,14)12-5-4-10;/h2-3,6,12H,4-5,11H2,1H3;1H
ARTBSIAIZCZQJD-UHFFFAOYSA-N
Cl.COC1=C(N)C=C(C=C1)[S](=O)(=O)NCCCl
C9H14Cl2N2O3S
null
null
3-amino-N-(2-chloroethyl)-4-methoxybenzene-1-sulfonamide hydrochloride
null
null
null
InChI=1S/C23H20ClFN6O/c1-2-30(23(32)19-5-3-4-6-21(19)31-28-10-11-29-31)12-9-22-26-14-16(15-27-22)18-8-7-17(24)13-20(18)25/h3-8,10-11,13-15H,2,9,12H2,1H3
ARTDCMAWETXRBI-UHFFFAOYSA-N
CCN(CCC1=NC=C(C=N1)C2=C(C=C(C=C2)Cl)F)C(=O)C3=CC=CC=C3N4N=CC=N4
C23H20ClFN6O
CCN(CCC1=NC=C(C=N1)C2=C(C=C(C=C2)Cl)F)C(=O)C3=CC=CC=C3N4N=CC=N4
N-[2-[5-(4-chloro-2-fluorophenyl)pyrimidin-2-yl]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide
N-{2-[5-(4-chloro-2-fluorophenyl)pyrimidin-2-yl]ethyl}-N-ethyl-2-(2H-1,2,3-triazol-2-yl)benzamide
null
null
null
InChI=1S/C77H118N12O14/c1-74(2,3)101-71(95)79-38-24-18-12-15-21-27-65(90)83-54-30-33-58-61(49-54)77(37-36-68(93)88(10)41-43-98-45-47-100-48-46-99-44-42-89(11)70(94)64-52-57(53-82-64)86-87-78)62-50-55(84-66(91)28-22-16-13-19-25-39-80-72(96)102-75(4,5)6)31-34-59(62)69(58)60-35-32-56(51-63(60)77)85-67(92)29-23-17-14-20-26...
ARTJZUPTUKILBR-JGYKXJFDSA-N
CN(CCOCCOCCOCCN(C)C(=O)[C@@H]1C[C@@H](CN1)N=[N+]=[N-])C(=O)CCC12C3=CC(NC(=O)CCCCCCCNC(=O)OC(C)(C)C)=CC=C3C(C3=CC=C(NC(=O)CCCCCCCNC(=O)OC(C)(C)C)C=C13)C1=CC=C(NC(=O)CCCCCCCNC(=O)OC(C)(C)C)C=C21
C77H118N12O14
CN(CCOCCOCCOCCN(C)C(=O)C1CC(CN1)N=[N+]=[N-])C(=O)CCC12C3=CC(NC(=O)CCCCCCCNC(=O)OC(C)(C)C)=CC=C3C(C3=CC=C(NC(=O)CCCCCCCNC(=O)OC(C)(C)C)C=C13)C1=CC=C(NC(=O)CCCCCCCNC(=O)OC(C)(C)C)C=C21
null
tert-butyl N-{7-[(1-{2-[(2-{2-[2-(2-{1-[(2S,4S)-4-azidopyrrolidin-2-yl]-N-methylformamido}ethoxy)ethoxy]ethoxy}ethyl)(methyl)carbamoyl]ethyl}-12,17-bis(8-{[(tert-butoxy)carbonyl]amino}octanamido)pentacyclo[6.6.6.0²,⁷.0⁹,¹⁴.0¹⁵,²⁰]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-yl)carbamoyl]heptyl}carbamate
null
null
null
InChI=1S/C22H19N/c1-18-12-15-21(16-13-18)23-22(20-10-6-3-7-11-20)17-14-19-8-4-2-5-9-19/h2-17H,1H3
ARTMFBKGVSWQPT-UHFFFAOYSA-N
CC1=CC=C(C=C1)N=C(C=CC1=CC=CC=C1)C1=CC=CC=C1
C22H19N
null
null
N-(4-methylphenyl)-1,3-diphenylprop-2-en-1-imine
null
null
null
InChI=1S/C19H22F3N3O3/c1-11-6-14(19(20,21)22)8-16(28-10-27-3)17(11)15-7-13-4-5-25(9-12(2)26)18(13)24-23-15/h6-8,12,26H,4-5,9-10H2,1-3H3/t12-/m0/s1
ARTNQVVFWQQKMD-LBPRGKRZSA-N
CC1=CC(=CC(=C1C2=NN=C3C(=C2)CCN3C[C@H](C)O)OCOC)C(F)(F)F
C19H22F3N3O3
CC1=CC(=CC(=C1C2=NN=C3C(=C2)CCN3CC(C)O)OCOC)C(F)(F)F
(2S)-1-[3-[2-(methoxymethoxy)-6-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]propan-2-ol
(2S)-1-{3-[2-(methoxymethoxy)-6-methyl-4-(trifluoromethyl)phenyl]-5H,6H,7H-pyrrolo[2,3-c]pyridazin-7-yl}propan-2-ol
null
null
null
InChI=1S/C46H29NS/c1-2-11-36(12-3-1)47(42-15-8-16-43-45(42)41-28-23-32-10-5-7-14-40(32)46(41)48-43)37-25-21-30(22-26-37)34-24-27-39-35(29-34)20-19-33-18-17-31-9-4-6-13-38(31)44(33)39/h1-29H
ARTPCHFTKLVIJV-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C2=CC=C(C=C2)C3=CC4=C(C=C3)C5=C(C=CC6=CC=CC=C65)C=C4)C7=C8C9=C(C1=CC=CC=C1C=C9)SC8=CC=C7
C46H29NS
C1=CC=C(C=C1)N(C2=CC=C(C=C2)C3=CC4=C(C=C3)C5=C(C=CC6=CC=CC=C65)C=C4)C7=C8C9=C(C1=CC=CC=C1C=C9)SC8=CC=C7
N-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine
N-(4-{benzo[c]phenanthren-3-yl}phenyl)-N-phenyl-17-thiatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-12-amine
null
null
null
InChI=1S/C24H21F5N6O4/c1-4-16(14-8-6-10-18-20(14)19(12-37-18)39-24(27,28)29)30-31-22(21(25)26)38-11-15-13(2)7-5-9-17(15)35-23(36)34(3)32-33-35/h5-10,12,21H,4,11H2,1-3H3
ARTPPMUCRUVFHN-UHFFFAOYSA-N
CCC(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)F)C1=C2C(OC(F)(F)F)=COC2=CC=C1
C24H21F5N6O4
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl 2,2-difluoro-N-{1-[3-(trifluoromethoxy)-1-benzofuran-4-yl]propylidene}ethanehydrazonate
null
null
null
InChI=1S/C56H84N16O20/c1-27(2)20-35(66-52(88)41(26-75)72-54(90)39(24-73)70-45(81)28(3)57)49(85)63-32(10-7-19-62-56(60)61)46(82)71-40(25-74)53(89)67-36(21-30-11-13-31(76)14-12-30)50(86)68-37(23-43(59)78)51(87)65-34(16-18-44(79)80)47(83)64-33(15-17-42(58)77)48(84)69-38(55(91)92)22-29-8-5-4-6-9-29/h4-6,8-9,11-14,27-28,32-...
ARTQCIBUJPBILZ-YNDZKDTMSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C56H84N16O20
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]-4-{[(1S)-3-carbamoyl-1-{[(1S)-1-carboxy-2-phenylethyl]carb...
null
null
null
InChI=1S/C17H13ClN2OS/c1-22-12-7-8-14(18)13(10-12)17(21)20-15-6-2-4-11-5-3-9-19-16(11)15/h2-10H,1H3,(H,20,21)
ARTQCZOUVDDJQI-UHFFFAOYSA-N
CSC1=CC=C(Cl)C(=C1)C(=O)NC1=CC=CC2=C1N=CC=C2
C17H13ClN2OS
CSC1=CC(=C(C=C1)Cl)C(=O)NC2=CC=CC3=C2N=CC=C3
2-chloro-5-methylsulfanyl-N-quinolin-8-ylbenzamide
2-chloro-5-(methylsulfanyl)-N-(quinolin-8-yl)benzamide
{"alternativeParents":["CHEMONTID:0003098","CHEMONTID:0002786","CHEMONTID:0000178","CHEMONTID:0002359","CHEMONTID:0000321","CHEMONTID:0001099","CHEMONTID:0003863","CHEMONTID:0000089","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0003888","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0003260","CHEMONTID:000032...
null
null
InChI=1S/C42H42P4.2CO.Cl.Mn/c1-7-19-37(20-8-1)44(38-21-9-2-10-22-38)34-31-43(32-35-45(39-23-11-3-12-24-39)40-25-13-4-14-26-40)33-36-46(41-27-15-5-16-28-41)42-29-17-6-18-30-42;2*1-2;;/h1-30H,31-36H2;;;;/q;;;-1;+2
ARTSLNUCNSEOEX-UHFFFAOYSA-N
[Cl-][Mn++]12(C#[O])(C#[O])[P](CCP(C3=CC=CC=C3)C3=CC=CC=C3)(CC[P]1(C1=CC=CC=C1)C1=CC=CC=C1)CC[P]2(C1=CC=CC=C1)C1=CC=CC=C1 |c:12,14,19,21,30,32,37,39,48,50,55,57,t:10,17,28,35,46,53,(6.87,7.56,;6.87,12.2,;8.28,7.3,;9.51,6.59,;5.92,6.21,;7.15,5.5,;6.87,13.83,;6.87,15.25,;5.64,15.95,;5.64,17.37,;4.41,18.08,;4.41,19.62,;3....
C44H42ClMnO2P4
null
null
null
null
null
null
InChI=1S/C23H29FN6O2/c1-16-4-2-3-11-30(16)22(31)18-12-17(24)5-6-19(18)32-21-20(26-15-27-28-21)29-13-23(14-29)7-9-25-10-8-23/h5-6,12,15-16,25H,2-4,7-11,13-14H2,1H3/t16-/m1/s1
ARTVYDHPEOLGDW-MRXNPFEDSA-N
C[C@@H]1CCCCN1C(=O)C1=C(OC2=NN=CN=C2N2CC3(C2)CCNCC3)C=CC(F)=C1
C23H29FN6O2
CC1CCCCN1C(=O)C1=C(OC2=NN=CN=C2N2CC3(C2)CCNCC3)C=CC(F)=C1
null
2-(6-{4-fluoro-2-[(2R)-2-methylpiperidine-1-carbonyl]phenoxy}-1,2,4-triazin-5-yl)-2,7-diazaspiro[3.5]nonane
null
null
null
InChI=1S/C26H40Cl2N5O5.ClH/c1-8-20(9-2)37-25(35)38-24(23(34)31(7)30(5)6)32-16-29-33(17-32)15-26(36,13-12-18(3)4)21-11-10-19(27)14-22(21)28;/h10-11,14,16-18,20,24,36H,8-9,12-13,15H2,1-7H3;1H/q+1;/p-1
ARTWHIVAXIOOMP-UHFFFAOYSA-M
[Cl-].CCC(CC)OC(=O)OC(C(=O)N(C)N(C)C)[N+]1=CN(CC(O)(CCC(C)C)C2=C(Cl)C=C(Cl)C=C2)N=C1
C26H40Cl3N5O5
null
null
1-[2-(2,4-dichlorophenyl)-2-hydroxy-5-methylhexyl]-4-({[(pentan-3-yloxy)carbonyl]oxy}(N,N',N'-trimethylhydrazinecarbonyl)methyl)-1H-1,2,4-triazol-4-ium chloride
null
null
null
InChI=1S/C10H8ClNS/c11-8-3-5-9(6-4-8)13-10-2-1-7-12-10/h1-7,12H
ARTWYTNMFIJXGQ-UHFFFAOYSA-N
C1=CNC(=C1)SC2=CC=C(C=C2)Cl
C10H8ClNS
C1=CNC(=C1)SC2=CC=C(C=C2)Cl
2-(4-chlorophenyl)sulfanyl-1H-pyrrole
2-[(4-chlorophenyl)sulfanyl]-1H-pyrrole
{"alternativeParents":["CHEMONTID:0002359","CHEMONTID:0001099","CHEMONTID:0002257","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003864","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"us":4}
null
InChI=1S/C18H23ClN6O7/c1-12(26)17(27)31-16(18(28)32-21(2)3)24-11-22(4)10-23(15(24)9-25(29)30)8-13-5-6-14(19)20-7-13/h5-7,9,16H,8,10-11H2,1-4H3/b15-9+
ARUAALUWSJWDJA-OQLLNIDSSA-N
CN(C)OC(=O)C(OC(=O)C(C)=O)N1CN(C)CN(CC2=CN=C(Cl)C=C2)\C1=C/[N](=O)=O
C18H23ClN6O7
null
null
1-[(2E)-3-[(6-chloropyridin-3-yl)methyl]-5-methyl-2-(nitromethylidene)-1,3,5-triazinan-1-yl]-2-[(dimethylamino)oxy]-2-oxoethyl 2-oxopropanoate
null
null
null
InChI=1S/C20H8Cl2N8O4S5/c21-13-15(38-19(25-13)27-17-23-9-3-1-7(29(31)32)5-11(9)35-17)37-16-14(22)26-20(39-16)28-18-24-10-4-2-8(30(33)34)6-12(10)36-18/h1-6H,(H,23,25,27)(H,24,26,28)
ARUBBDVZTZDGKM-UHFFFAOYSA-N
ClC1=C(SC2=C(Cl)N=C(NC3=NC4=CC=C(C=C4S3)[N](=O)=O)S2)SC(NC2=NC3=CC=C(C=C3S2)[N](=O)=O)=N1
C20H8Cl2N8O4S5
null
null
N-[4-chloro-5-({4-chloro-2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-1,3-thiazol-5-yl}sulfanyl)-1,3-thiazol-2-yl]-6-nitro-1,3-benzothiazol-2-amine
null
null
null
InChI=1S/C27H27N5O4S/c1-27(14-15-27)26(33)29-20-8-5-9-21(17-20)32-37(34,35)22-12-10-19(11-13-22)24-30-25(36-31-24)23(28)16-18-6-3-2-4-7-18/h2-13,17,23,32H,14-16,28H2,1H3,(H,29,33)/t23-/m0/s1
ARUCKZAHTAXOON-QHCPKHFHSA-N
CC1(CC1)C(=O)NC1=CC=CC(N[S](=O)(=O)C2=CC=C(C=C2)C2=NOC(=N2)[C@@H](N)CC2=CC=CC=C2)=C1
C27H27N5O4S
CC1(CC1)C(=O)NC1=CC=CC(NS(=O)(=O)C2=CC=C(C=C2)C2=NOC(=N2)C(N)CC2=CC=CC=C2)=C1
N-[3-[[4-[5-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide
N-[3-(4-{5-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-3-yl}benzenesulfonamido)phenyl]-1-methylcyclopropane-1-carboxamide
{"intermediateNodes":["CHEMONTID:0002924"],"alternativeParents":["CHEMONTID:0000038","CHEMONTID:0000188","CHEMONTID:0000031","CHEMONTID:0000285","CHEMONTID:0004233","CHEMONTID:0003282","CHEMONTID:0003899","CHEMONTID:0002524","CHEMONTID:0001585","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0000347","CHEMONTID:0001...
null
null
InChI=1S/C27H26F2N10O/c1-38(2)14-17-13-32-7-6-19(17)16-9-21(28)20(22(29)10-16)11-24(40)25-23(12-30)34-37-39(25)18-5-3-4-15(8-18)26-33-27(31)36-35-26/h3-10,13H,11-12,14,30H2,1-2H3,(H3,31,33,35,36)
ARUFEYODNYFVPZ-UHFFFAOYSA-N
CN(C)CC1=CN=CC=C1C1=CC(F)=C(CC(=O)C2=C(CN)N=NN2C2=CC(=CC=C2)C2=NN=C(N)N2)C(F)=C1
C27H26F2N10O
null
null
1-{1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-4-(aminomethyl)-1H-1,2,3-triazol-5-yl}-2-(4-{3-[(dimethylamino)methyl]pyridin-4-yl}-2,6-difluorophenyl)ethan-1-one
null
null
null
InChI=1S/2C6H15P.C5H8O2.C4H7.2Pd/c2*1-4-7(5-2)6-3;1-4(2)3-5(6)7;1-4(2)3;;/h2*4-6H2,1-3H3;1,3H2,2H3,(H,6,7);1-2H2,3H3;;/q;;;-1;2*+1/p-1
ARUHGKCCJAUUBS-UHFFFAOYSA-M
CC[P](CC)(CC)[Pd+]12[CH2-][C]3(C)=[CH2][Pd+]13([O-]C(CC(C)=C)=[O]2)[P](CC)(CC)CC |c:20,(2.95,2.31,;4.29,1.54,;5.63,2.31,;6.96,1.54,;8.29,2.31,;5.63,.77,;4.29,,;5.63,3.85,;7.9,3.85,;9.52,5.48,;10.94,4.88,;9.52,7.75,;7.9,9.38,;5.63,9.38,;4,7.75,;2.67,8.52,;1.33,7.75,;,8.52,;1.33,6.21,;4,5.48,;7.9,12.46,;9.23,13.23,;10.57...
C21H44O2P2Pd2
null
null
null
null
null
null
InChI=1S/C15H9BrF4N4O/c1-7-21-4-8(5-22-7)12-14(16)23-6-24(12)13-10(17)2-9(3-11(13)18)25-15(19)20/h2-6,15H,1H3
ARUKNPJLBIEBLU-UHFFFAOYSA-N
CC1=NC=C(C=N1)C1=C(Br)N=CN1C1=C(F)C=C(OC(F)F)C=C1F
C15H9BrF4N4O
null
null
5-{4-bromo-1-[4-(difluoromethoxy)-2,6-difluorophenyl]-1H-imidazol-5-yl}-2-methylpyrimidine
null
null
null
InChI=1S/C22H15N3O2/c1-2-22(26)27-12-11-20(19-6-4-3-5-18(19)14-24)21(15-25)17-9-7-16(13-23)8-10-17/h1,3-10,20-21H,11-12H2/t20-,21-/m0/s1
ARUMIWYHAHGFGA-SFTDATJTSA-N
O=C(OCC[C@H]([C@@H](C#N)C1=CC=C(C=C1)C#N)C1=C(C=CC=C1)C#N)C#C
C22H15N3O2
O=C(OCCC(C(C#N)C1=CC=C(C=C1)C#N)C1=C(C=CC=C1)C#N)C#C
null
(3R,4R)-4-cyano-3-(2-cyanophenyl)-4-(4-cyanophenyl)butyl prop-2-ynoate
null
null
null
InChI=1S/C12H13NO/c1-3-13-11-7-5-4-6-10(11)8-12(13)9(2)14/h4-8H,3H2,1-2H3
ARUPMPPIUWFUTC-UHFFFAOYSA-N
CCN1C2=CC=CC=C2C=C1C(=O)C
C12H13NO
CCN1C2=CC=CC=C2C=C1C(=O)C
1-(1-ethylindol-2-yl)ethanone
1-(1-ethyl-1H-indol-2-yl)ethan-1-one
null
null
null
InChI=1S/C20H26N4O2/c1-19(2,3)13-6-8-14(9-7-13)20(10-11-20)23-17(26)15-12-16(25)22-18(21-15)24(4)5/h6-9,12H,10-11H2,1-5H3,(H,23,26)(H,21,22,25)
ARUPQUFPSSCZAJ-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)C2(CC2)NC(=O)C3=CC(=O)NC(=N3)N(C)C
C20H26N4O2
CC(C)(C)C1=CC=C(C=C1)C2(CC2)NC(=O)C3=CC(=O)NC(=N3)N(C)C
N-[1-(4-tert-butylphenyl)cyclopropyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide
N-[1-(4-tert-butylphenyl)cyclopropyl]-2-(dimethylamino)-6-oxo-3,6-dihydropyrimidine-4-carboxamide
null
null
null
InChI=1S/C56H88N10O11/c1-9-35(7)46(65-54(74)47(36(8)10-2)64-48(68)39(58)32-67)53(73)62-43(31-38-22-15-12-16-23-38)50(70)60-42(30-37-20-13-11-14-21-37)51(71)63-44(29-34(5)6)55(75)66-27-19-25-45(66)52(72)61-41(28-33(3)4)49(69)59-40(56(76)77)24-17-18-26-57/h11-16,20-23,33-36,39-47,67H,9-10,17-19,24-32,57-58H2,1-8H3,(H,59,...
ARUWOVFMDKKGHH-NGFONASMSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
C56H88N10O11
null
null
(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylpentanamido]-3-methylpentanamido]-3-phenylpropanamido]-3-phenylpropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]hexanoic acid
null
null
null
InChI=1S/C23H19ClN2O2/c1-23(2)25-19-11-7-6-10-17(19)22(28)26(23)20-13-12-16(24)14-18(20)21(27)15-8-4-3-5-9-15/h3-14,25H,1-2H3
ARUXDHXHHLPLQE-UHFFFAOYSA-N
CC1(C)NC2=CC=CC=C2C(=O)N1C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1
C23H19ClN2O2
null
null
3-(2-benzoyl-4-chlorophenyl)-2,2-dimethyl-1,2,3,4-tetrahydroquinazolin-4-one
null
null
null
InChI=1S/C12H18O.3CO.Fe/c1-2-3-7-12(10-13)11-8-5-4-6-9-11;3*1-2;/h2,4-6,8,11-13H,1,3,7,9-10H2;;;;
ARVHBAHICSMLFV-UHFFFAOYSA-N
OCC(CCC=C)C1C[CH]2=[CH]3[CH]4=[CH]1[Fe]234(C#[O])(C#[O])C#[O]
C15H18FeO4
null
null
2-[1,1,1-tris(hydroxymethyl)-1-ferratetracyclo[3.2.0.0¹,⁶.0²,⁷]hepta-2(7),5-dien-3-yl]hex-5-en-1-ol
null
null
null
InChI=1S/C21H25NO11/c23-5-9-13(25)14(26)15(27)21(31-9)33-17-10(6-24)30-18-12-11(20(29)32-19(18)16(17)28)7-3-1-2-4-8(7)22-12/h1-4,9-10,13-19,21-28H,5-6H2/t9-,10-,13+,14+,15-,16+,17-,18-,19-,21+/m1/s1
ARVIAJYFCSIDLO-BOHKRNTQSA-N
[H][C@]12OC(=O)C3=C(NC4=CC=CC=C34)[C@@]1([H])O[C@H](CO)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H]2O
C21H25NO11
[H]C12OC(=O)C3=C(NC4=CC=CC=C34)C1([H])OC(CO)C(OC1OC(CO)C(O)C(O)C1O)C2O
null
(2R,4R,5S,6S,7R)-6-hydroxy-4-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,8-dioxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),11,13,15-tetraen-9-one
null
null
null
InChI=1S/C23H21N5O8S2/c24-15-18-1-7-21(8-2-18)25-13-14-26(37(33,34)16-19-3-9-22(10-4-19)27(29)30)38(35,36)17-20-5-11-23(12-6-20)28(31)32/h1-12,25H,13-14,16-17H2
ARVLHWOCSNCALO-UHFFFAOYSA-N
O=[N](=O)C1=CC=C(C[S](=O)(=O)N(CCNC2=CC=C(C=C2)C#N)[S](=O)(=O)CC2=CC=C(C=C2)[N](=O)=O)C=C1
C23H21N5O8S2
null
null
N-{2-[(4-cyanophenyl)amino]ethyl}-1-(4-nitrophenyl)-N-[(4-nitrophenyl)methanesulfonyl]methanesulfonamide
null
null
null
InChI=1S/C23H15F9N6O3S2/c1-37-20(39)38(36-35-37)14-4-2-3-11(10-5-6-10)13(14)9-41-19-34-17(18(42-19)22(27,28)29)12-8-33-16(21(24,25)26)7-15(12)43(40)23(30,31)32/h2-4,7-8,10H,5-6,9H2,1H3
ARVLPWFUDDYLOI-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=C(S2)C(F)(F)F)C2=CN=C(C=C2[S](=O)C(F)(F)F)C(F)(F)F)C(=CC=C1)C1CC1
C23H15F9N6O3S2
null
null
1-{3-cyclopropyl-2-[({4-[4-trifluoromethanesulfinyl-6-(trifluoromethyl)pyridin-3-yl]-5-(trifluoromethyl)-1,3-thiazol-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H11Cl2N3.ClH/c1-7(16-6-8(14)5-15-16)11-9(12)3-2-4-10(11)13;/h2-7H,14H2,1H3;1H
ARVSUJMVWBHWFE-UHFFFAOYSA-N
CC(C1=C(C=CC=C1Cl)Cl)N2C=C(C=N2)N.Cl
C11H12Cl3N3
CC(C1=C(C=CC=C1Cl)Cl)N2C=C(C=N2)N.Cl
1-[1-(2,6-dichlorophenyl)ethyl]pyrazol-4-amine;hydrochloride
1-[1-(2,6-dichlorophenyl)ethyl]-1H-pyrazol-4-amine hydrochloride
null
null
null
InChI=1S/C29H28F3N7O3/c1-39-13-20(29(30,31)32)36-26(39)18-6-4-16(5-7-18)14-42-28-24-23(19(12-33-24)10-11-40-2)37-25(38-28)21-22(17-8-9-17)34-15-35-27(21)41-3/h4-7,12-13,15,17,33H,8-11,14H2,1-3H3
ARVVATJIHQCSSF-UHFFFAOYSA-N
COCCC1=CNC2=C(OCC3=CC=C(C=C3)C3=NC(=CN3C)C(F)(F)F)N=C(N=C12)C1=C(OC)N=CN=C1C1CC1
C29H28F3N7O3
COCCC1=CNC2=C(OCC3=CC=C(C=C3)C3=NC(=CN3C)C(F)(F)F)N=C(N=C12)C1=C(OC)N=CN=C1C1CC1
null
4-cyclopropyl-6-methoxy-5-[7-(2-methoxyethyl)-4-({4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}methoxy)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrimidine
null
null
null
InChI=1S/C11H13BrO2/c1-7(2)10(13)11(14)8-5-3-4-6-9(8)12/h3-7,11,14H,1-2H3
ARVWWLPCSKTKEG-UHFFFAOYSA-N
CC(C)C(=O)C(C1=CC=CC=C1Br)O
C11H13BrO2
CC(C)C(=O)C(C1=CC=CC=C1Br)O
1-(2-bromophenyl)-1-hydroxy-3-methylbutan-2-one
1-(2-bromophenyl)-1-hydroxy-3-methylbutan-2-one
{"alternativeParents":["CHEMONTID:0001029","CHEMONTID:0002088","CHEMONTID:0002912","CHEMONTID:0001661","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003073"],"directParent":"CHEMONTID:0001098","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
null
null
InChI=1S/C7H4Cl4NTe.C5H5N/c8-13(9,10,11)7-3-1-2-6(4-7)5-12;1-2-4-6-5-3-1/h1-4H;1-5H/q-1;/p+1
ARVXWJDWHNGGEN-UHFFFAOYSA-O
[H+].C1=CC=NC=C1.[Cl-][Te+4]([Cl-])([Cl-])([Cl-])[C-]1=CC=CC(=C1)C#N
C12H10Cl4N2Te
null
null
null
null
null
null
InChI=1S/2C9H6ClNO.Ni.2H2O/c2*10-7-3-4-8(12)9-6(7)2-1-5-11-9;;;/h2*1-5,12H;;2*1H2/q;;+2;;/p-2
ARWAZGWRQKZMOI-UHFFFAOYSA-L
[OH2][Ni++]123([OH2])[O-]C4=CC=C(Cl)C5=C4[N]1=CC=C5.ClC1=CC=C([O-]2)C2=C1C=CC=[N]32
C18H14Cl2N2NiO4
null
null
null
null
null
null
InChI=1S/C13H23NO/c1-8-10-6-11(13(10,2)3)9(12(8)15)7-14(4)5/h8-11H,6-7H2,1-5H3
ARWDVQIEMICUFT-UHFFFAOYSA-N
CC1C2CC(C2(C)C)C(C1=O)CN(C)C
C13H23NO
CC1C2CC(C2(C)C)C(C1=O)CN(C)C
2-[(dimethylamino)methyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one
2-[(dimethylamino)methyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one
{"alternativeParents":["CHEMONTID:0002239","CHEMONTID:0003487","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001564","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homopolycyclic compounds","subclass":"CHEMONTID:0001549","substituents":["Pinane monoterpenoid",...
null
null
InChI=1S/C18H25F3N2O/c1-6-23(5)10-22-15-8-13(4)16(9-12(15)3)24-17(18(19,20)21)14-7-11(14)2/h8-11,14,17H,6-7H2,1-5H3
ARWKHKPJEVKLBF-UHFFFAOYSA-N
CCN(C)C=NC1=CC(C)=C(OC(C2CC2C)C(F)(F)F)C=C1C
C18H25F3N2O
CCN(C)C=NC1=CC(C)=C(OC(C2CC2C)C(F)(F)F)C=C1C
null
N'-{2,5-dimethyl-4-[2,2,2-trifluoro-1-(2-methylcyclopropyl)ethoxy]phenyl}-N-ethyl-N-methylmethanimidamide
null
null
null
InChI=1S/C23H22F6N4O3/c1-12-9-18(33-11-15(10-30-33)36-23(27,28)29)13(2)31-19(12)20(35-4)14(3)32-21(34)16-7-5-6-8-17(16)22(24,25)26/h5-11,14,20H,1-4H3,(H,32,34)
ARWNQUUWTHCYIK-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=C(C=CC=C1)C(F)(F)F)C1=NC(C)=C(C=C1C)N1C=C(OC(F)(F)F)C=N1
C23H22F6N4O3
null
null
N-(1-{3,6-dimethyl-5-[4-(trifluoromethoxy)-1H-pyrazol-1-yl]pyridin-2-yl}-1-methoxypropan-2-yl)-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C23H16F3N3S/c1-30-13-7-9-18-14(11-13)22(20-15(24)3-2-4-16(20)25)29-23(28-18)19-10-8-17(26)21(27-19)12-5-6-12/h2-4,7-12H,5-6H2,1H3
ARWQISYITCSYMB-UHFFFAOYSA-N
CSC1=CC2=C(C=C1)N=C(N=C2C1=C(F)C=CC=C1F)C1=CC=C(F)C(=N1)C1CC1
C23H16F3N3S
null
null
2-(6-cyclopropyl-5-fluoropyridin-2-yl)-4-(2,6-difluorophenyl)-6-(methylsulfanyl)quinazoline
null
null
null
InChI=1S/C23H23N3S2/c1-4-15-8-7-9-16(12-15)22-18-10-5-6-11-19(18)25-23(26-22)20-13-17(27-2)14-21(24-20)28-3/h4,7-9,12-14H,1,5-6,10-11H2,2-3H3
ARWQTCLQXCHFFV-UHFFFAOYSA-N
CSC1=CC(SC)=NC(=C1)C1=NC(=C2CCCCC2=N1)C1=CC(C=C)=CC=C1
C23H23N3S2
null
null
2-[4,6-bis(methylsulfanyl)pyridin-2-yl]-4-(3-ethenylphenyl)-5,6,7,8-tetrahydroquinazoline
null
null
null
InChI=1S/C13H18O4/c1-4-15-9-11-6-7-12(17-10(3)14)13(8-11)16-5-2/h6-8H,4-5,9H2,1-3H3
ARWVTIZKUJLFPV-UHFFFAOYSA-N
CCOCC1=CC(=C(C=C1)OC(=O)C)OCC
C13H18O4
CCOCC1=CC(=C(C=C1)OC(=O)C)OCC
[2-ethoxy-4-(ethoxymethyl)phenyl] acetate
2-ethoxy-4-(ethoxymethyl)phenyl acetate
null
{"us":1}
null
InChI=1S/C51H84N14O14S/c1-29(2)26-37(47(75)62-36(16-10-24-57-51(55)56)49(77)65-25-11-17-39(65)50(78)79)63-45(73)35(19-21-41(68)69)61-48(76)38(27-30-12-4-3-5-13-30)64-46(74)34(18-20-40(66)67)60-44(72)33(15-7-9-23-53)59-43(71)32(14-6-8-22-52)58-42(70)31(54)28-80/h3-5,12-13,29,31-39,80H,6-11,14-28,52-54H2,1-2H3,(H,58,70)(...
ARWWYAQBKAMALG-FECDPLHUSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(O)=O
C51H84N14O14S
null
null
(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2R)-2-amino-3-sulfanylpropanamido]hexanamido]hexanamido]-4-carboxybutanamido]-3-phenylpropanamido]-4-carboxybutanamido]-4-methylpentanamido]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C29H30N4O4S/c1-19-14-22(24-4-2-3-5-26(24)30-19)17-37-23-8-6-21(7-9-23)28(34)31-27-16-33(15-20-11-13-38-18-20)12-10-25(27)29(35)32-36/h2-9,11,13-14,18,25,27,36H,10,12,15-17H2,1H3,(H,31,34)(H,32,35)/t25-,27+/m0/s1
ARXAHOHXQYIBAC-AHKZPQOWSA-N
CC1=NC2=C(C=CC=C2)C(COC2=CC=C(C=C2)C(=O)N[C@@H]2CN(CC3=CSC=C3)CC[C@@H]2C(=O)NO)=C1
C29H30N4O4S
CC1=NC2=C(C=CC=C2)C(COC2=CC=C(C=C2)C(=O)NC2CN(CC3=CSC=C3)CCC2C(=O)NO)=C1
(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophen-3-ylmethyl)piperidine-4-carboxamide
(3S,4S)-N-hydroxy-3-{4-[(2-methylquinolin-4-yl)methoxy]benzamido}-1-[(thiophen-3-yl)methyl]piperidine-4-carboxamide
{"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0002312","CHEMONTID:0000321","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0004152","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0004144","CHEMONTID:0000097","CHEMONTID:0000347","CHEMONTID:0000376","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:000413...
{"ca":1,"cn":1,"us":1,"wo":1}
null
InChI=1S/C26H30N2O5/c1-2-32-25(29)24(20-3-7-22(8-4-20)28(30)31)27-21-5-9-23(10-6-21)33-26-14-17-11-18(15-26)13-19(12-17)16-26/h3-10,17-19,24,27H,2,11-16H2,1H3
ARXGRQWWSQBHBO-UHFFFAOYSA-N
CCOC(=O)C(NC1=CC=C(OC23CC4CC(CC(C4)C2)C3)C=C1)C1=CC=C(C=C1)[N](=O)=O
C26H30N2O5
CCOC(=O)C(NC1=CC=C(OC23CC4CC(CC(C4)C2)C3)C=C1)C1=CC=C(C=C1)N(=O)=O
null
ethyl 2-{[4-(adamantan-1-yloxy)phenyl]amino}-2-(4-nitrophenyl)acetate
null
null
null
InChI=1S/C40H32N2O4/c43-38-26-34(24-25-37(38)39(44)35-18-10-11-19-36(35)40(45)46)42(28-30-14-6-2-7-15-30)33-22-20-32(21-23-33)41(31-16-8-3-9-17-31)27-29-12-4-1-5-13-29/h1-26,43H,27-28H2,(H,45,46)
ARXIKFUDSFUOIE-UHFFFAOYSA-N
OC(=O)C1=C(C=CC=C1)C(=O)C1=C(O)C=C(C=C1)N(CC1=CC=CC=C1)C1=CC=C(C=C1)N(CC1=CC=CC=C1)C1=CC=CC=C1
C40H32N2O4
OC(=O)C1=C(C=CC=C1)C(=O)C1=C(O)C=C(C=C1)N(CC1=CC=CC=C1)C1=CC=C(C=C1)N(CC1=CC=CC=C1)C1=CC=CC=C1
null
2-{4-[benzyl({4-[benzyl(phenyl)amino]phenyl})amino]-2-hydroxybenzoyl}benzoic acid
null
null
null
InChI=1S/C19H22F3NO5S/c1-3-27-18(24)17-12(2)23(13-7-5-4-6-8-13)16-10-9-14(11-15(16)17)28-29(25,26)19(20,21)22/h9-11,13H,3-8H2,1-2H3
ARXOTBPEDIVSDA-UHFFFAOYSA-N
CCOC(=O)C1=C(C)N(C2CCCCC2)C2=CC=C(O[S](=O)(=O)C(F)(F)F)C=C12
C19H22F3NO5S
null
null
ethyl 1-cyclohexyl-2-methyl-5-(trifluoromethanesulfonyloxy)-1H-indole-3-carboxylate
null
null
null
InChI=1S/C13H9BrClN5O4S/c1-24-11-3-2-7(15)13(18-11)25(22,23)19-12(21)8-5-20-6-9(14)16-4-10(20)17-8/h2-6H,1H3,(H,19,21)
ARXVTZKAXQPNKQ-UHFFFAOYSA-N
COC1=NC(=C(Cl)C=C1)[S](=O)(=O)NC(=O)C1=CN2C=C(Br)N=CC2=N1
C13H9BrClN5O4S
null
null
6-bromo-N-[(3-chloro-6-methoxypyridin-2-yl)sulfonyl]imidazo[1,2-a]pyrazine-2-carboxamide
null
null
null
InChI=1S/C23H26O4S/c1-6-13-12-17(14-8-10-15(27-5)11-9-14)28-20(13)18-19(24)16(7-2)21(25)23(3,4)22(18)26/h8-12,16,24H,6-7H2,1-5H3
ARXZDLZAKPHNCM-UHFFFAOYSA-N
CCC1C(O)=C(C2=C(CC)C=C(S2)C2=CC=C(OC)C=C2)C(=O)C(C)(C)C1=O
C23H26O4S
CCC1C(O)=C(C2=C(CC)C=C(S2)C2=CC=C(OC)C=C2)C(=O)C(C)(C)C1=O
null
6-ethyl-4-[3-ethyl-5-(4-methoxyphenyl)thiophen-2-yl]-5-hydroxy-2,2-dimethylcyclohex-4-ene-1,3-dione
null
null
null
InChI=1S/C26H28ClFN2O6S/c1-3-20-24-25(36-21(31)13-16-35-4-2)23(22-18(27)11-8-12-19(22)28)26(32)29(24)14-15-30(20)37(33,34)17-9-6-5-7-10-17/h5-12,20,24H,3-4,13-16H2,1-2H3
ARXZKLHJOXPQAC-UHFFFAOYSA-N
CCOCCC(=O)OC1=C(C(=O)N2CCN(C(CC)C12)[S](=O)(=O)C1=CC=CC=C1)C1=C(Cl)C=CC=C1F
C26H28ClFN2O6S
null
null
2-(benzenesulfonyl)-7-(2-chloro-6-fluorophenyl)-1-ethyl-6-oxo-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl 3-ethoxypropanoate
null
null
null
InChI=1S/C41H58N10O13/c1-20(2)14-26(36(59)45-19-33(56)57)50-41(64)34(22(4)52)51-40(63)28(15-23-8-6-5-7-9-23)48-39(62)30(18-32(44)55)49-37(60)27(16-24-10-12-25(53)13-11-24)47-38(61)29(17-31(43)54)46-35(58)21(3)42/h5-13,20-22,26-30,34,52-53H,14-19,42H2,1-4H3,(H2,43,54)(H2,44,55)(H,45,59)(H,46,58)(H,47,61)(H,48,62)(H,49,6...
ARXZTICYCXIJEL-JQPFGMQSSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)NCC(O)=O
C41H58N10O13
null
null
2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-4-methylpentanamido]acetic acid
null
null
null
InChI=1S/C34H58N2O7Si/c1-24(2)20-27-29(42-34(8,9)36(27)32(39)43-33(5,6)7)22-35(31(38)41-23-26-16-14-13-15-17-26)28(21-25(3)4)30(37)40-18-19-44(10,11)12/h13-17,24-25,27-29H,18-23H2,1-12H3
ARYBCFZRVWKHEB-UHFFFAOYSA-N
CC(C)CC(N(CC1OC(C)(C)N(C1CC(C)C)C(=O)OC(C)(C)C)C(=O)OCC1=CC=CC=C1)C(=O)OCC[Si](C)(C)C
C34H58N2O7Si
CC(C)CC(N(CC1OC(C)(C)N(C1CC(C)C)C(=O)OC(C)(C)C)C(=O)OCC1=CC=CC=C1)C(=O)OCC[Si](C)(C)C
null
tert-butyl 5-({[(benzyloxy)carbonyl]({4-methyl-1-oxo-1-[2-(trimethylsilyl)ethoxy]pentan-2-yl})amino}methyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
null
null
null
InChI=1S/C22H22F3N7O2/c1-4-6-14-7-5-8-17(32-22(33)30(3)28-29-32)15(14)11-34-19-10-16(23)18(9-13(19)2)31-21(20(24)25)26-12-27-31/h5,7-10,12,20H,4,6,11H2,1-3H3
ARYFGSXTKGDLDM-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(N2N=CN=C2C(F)F)C(F)=C1
C22H22F3N7O2
null
null
1-[2-({4-[5-(difluoromethyl)-1H-1,2,4-triazol-1-yl]-5-fluoro-2-methylphenoxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H10BrN5O/c16-15-11(6-17)12(18)5-14(21-15)20-10-3-1-9(2-4-10)13-7-19-8-22-13/h1-5,7-8H,(H3,18,20,21)
ARYFLAKFKKSGGX-UHFFFAOYSA-N
C1=CC(=CC=C1C2=CN=CO2)NC3=NC(=C(C(=C3)N)C#N)Br
C15H10BrN5O
C1=CC(=CC=C1C2=CN=CO2)NC3=NC(=C(C(=C3)N)C#N)Br
4-amino-2-bromo-6-[4-(1,3-oxazol-5-yl)anilino]pyridine-3-carbonitrile
4-amino-2-bromo-6-{[4-(1,3-oxazol-5-yl)phenyl]amino}pyridine-3-carbonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000284","CHEMONTID:0003972","CHEMONTID:0000283","CHEMONTID:0004532","CHEMONTID:0003886","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0001515","CHEMONTID:000...
{"wo":1}
null
InChI=1S/C24H30ClN3O/c1-18(28-14-13-26-17-28)23(27-29-16-20-7-5-6-8-20)21-10-9-19(15-22(21)25)11-12-24(2,3)4/h9-10,13-15,17-18,20H,5-8,16H2,1-4H3
ARYFOHIBVNRSOJ-UHFFFAOYSA-N
CC(N1C=CN=C1)C(=NOCC1CCCC1)C1=C(Cl)C=C(C=C1)C#CC(C)(C)C
C24H30ClN3O
null
null
{1-[2-chloro-4-(3,3-dimethylbut-1-yn-1-yl)phenyl]-2-(1H-imidazol-1-yl)propylidene}(cyclopentylmethoxy)amine
null
null
null
InChI=1S/C26H15N/c1-2-7-16-15(6-1)12-13-21-25-20-11-5-10-19-17-8-3-4-9-18(17)22(24(19)20)14-23(25)27-26(16)21/h1-14,27H
ARYGCPQTHXEAEB-UHFFFAOYSA-N
C1=CC=C2C(=C1)C=CC3=C2NC4=C3C5=C6C(=CC=C5)C7=CC=CC=C7C6=C4
C26H15N
C1=CC=C2C(=C1)C=CC3=C2NC4=C3C5=C6C(=CC=C5)C7=CC=CC=C7C6=C4
13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
13-azaheptacyclo[14.10.1.0²,¹⁴.0³,¹².0⁶,¹¹.0¹⁷,²².0²³,²⁷]heptacosa-1,3,5,7,9,11,14,16(27),17,19,21,23,25-tridecaene
null
null
null
InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20+,21-,22-,23-,24+,25-,26+,27-,28+/m0/s1
ARYTXMNEANMLMU-ACYMADRGSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C
C28H50O
[H]C1(CCC2([H])C3([H])CCC4([H])CC(O)CCC4(C)C3([H])CCC12C)C(C)CCC(C)C(C)C
null
(1R,3aS,3bR,5aS,7S,9aS,9bR,11aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-ol
null
null
null