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/C32H33N5O4/c1-6-19(3)30(34)32(39)41-20(4)37-18-28(22-10-8-9-21(11-22)16-33)27-14-24(17-35-31(27)37)23-12-25(36-29(38)7-2)15-26(13-23)40-5/h7-15,17-20,30H,2,6,34H2,1,3-5H3,(H,36,38)/t19-,20?,30-/m0/s1 | BEYYHZLLEWMOGL-SZGZLSOASA-N | CC[C@H](C)[C@H](N)C(=O)OC(C)N1C=C(C2=CC(=CN=C12)C1=CC(NC(=O)C=C)=CC(OC)=C1)C1=CC(=CC=C1)C#N | C32H33N5O4 | CCC(C)C(C(=O)OC(C)N1C=C(C2=C1N=CC(=C2)C3=CC(=CC(=C3)OC)NC(=O)C=C)C4=CC=CC(=C4)C#N)N | 1-[3-(3-cyanophenyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S,3S)-2-amino-3-methylpentanoate | 1-[3-(3-cyanophenyl)-5-[3-methoxy-5-(prop-2-enamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S,3S)-2-amino-3-methylpentanoate | null | null | null |
InChI=1S/C27H22F3N3O2/c1-32-15-21(18-10-5-6-13-22(18)32)24-23(19-11-3-4-12-20(19)26(35)33(24)2)25(34)31-17-9-7-8-16(14-17)27(28,29)30/h3-15,23-24H,1-2H3,(H,31,34)/t23-,24+/m0/s1 | BEZATSFWRUBGAK-UIYJTSPESA-N | CN1C=C([C@@H]2[C@@H](C(=O)NC3=CC(=CC=C3)C(F)(F)F)C3=CC=CC=C3C(=O)N2C)C2=CC=CC=C12 | C27H22F3N3O2 | CN1C=C(C2C(C(=O)NC3=CC(=CC=C3)C(F)(F)F)C3=CC=CC=C3C(=O)N2C)C2=CC=CC=C12 | (3S,4S)-2-methyl-3-(1-methylindol-3-yl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide | (3S,4S)-2-methyl-3-(1-methyl-1H-indol-3-yl)-1-oxo-N-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | {"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0002955","CHEMONTID:0004196","CHEMONTID:0004197","CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0002809","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0001831","CHEMONTID:0004150","CHEMONTID:000394... | null | null |
InChI=1S/C27H18N2O4/c30-23-9-4-1-6-18(23)13-16-24(31)19-11-14-20(15-12-19)29-26(25-10-5-17-33-25)28-22-8-3-2-7-21(22)27(29)32/h1-17,30H/b16-13+ | BEZBDVWUDANCMK-DTQAZKPQSA-N | C1=CC=C(C(=C1)/C=C/C(=O)C2=CC=C(C=C2)N3C(=NC4=CC=CC=C4C3=O)C5=CC=CO5)O | C27H18N2O4 | C1=CC=C(C(=C1)C=CC(=O)C2=CC=C(C=C2)N3C(=NC4=CC=CC=C4C3=O)C5=CC=CO5)O | 2-(furan-2-yl)-3-[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one | 2-(furan-2-yl)-3-{4-[(2E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl}-3,4-dihydroquinazolin-4-one | null | null | null |
InChI=1S/C17H15ClFNO4/c1-10-4-5-11(12-6-13(19)16(18)20-8-12)7-14(10)24-15(9-22-2)17(21)23-3/h4-9H,1-3H3/b15-9- | BEZDWFXWLQSHEF-DHDCSXOGSA-N | CO\C=C(/OC1=C(C)C=CC(=C1)C1=CN=C(Cl)C(F)=C1)C(=O)OC | C17H15ClFNO4 | null | null | methyl (2Z)-2-[5-(6-chloro-5-fluoropyridin-3-yl)-2-methylphenoxy]-3-methoxyprop-2-enoate | null | null | null |
InChI=1S/C18H15F3N2O4/c1-2-27-16(25)12-5-9-13(10-6-12)22-15(24)11-3-7-14(8-4-11)23-17(26)18(19,20)21/h3-10H,2H2,1H3,(H,22,24)(H,23,26) | BEZFFVWAWNUQNR-UHFFFAOYSA-N | CCOC(=O)C1=CC=C(NC(=O)C2=CC=C(NC(=O)C(F)(F)F)C=C2)C=C1 | C18H15F3N2O4 | CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C(F)(F)F | ethyl 4-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino]benzoate | ethyl 4-[4-(2,2,2-trifluoroacetamido)benzamido]benzoate | {"alternativeParents":["CHEMONTID:0004361","CHEMONTID:0001350","CHEMONTID:0000178","CHEMONTID:0003282","CHEMONTID:0000321","CHEMONTID:0001663","CHEMONTID:0001238","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004713","intermediateNodes":[... | null | null |
InChI=1S/C13H13N3O3S/c1-3-10-12(7(2)14-13(20)15-10)9-5-4-8(16(18)19)6-11(9)17/h4-6,17H,3H2,1-2H3,(H,14,15,20) | BEZJIVBALUEFNE-UHFFFAOYSA-N | CCC1=C(C(C)=NC(=S)N1)C1=C(O)C=C(C=C1)[N](=O)=O | C13H13N3O3S | null | null | 6-ethyl-5-(2-hydroxy-4-nitrophenyl)-4-methyl-1,2-dihydropyrimidine-2-thione | null | null | null |
InChI=1S/C18H21ClF7NO2S2/c1-3-13(11-5-7-12(19)8-6-11)15(4-2,14(27)30)31(28,29)10-9-16(20,21)17(22,23)18(24,25)26/h5-8,13H,3-4,9-10H2,1-2H3,(H2,27,30) | BEZQOTPJHIZYJK-UHFFFAOYSA-N | CCC(C1=CC=C(Cl)C=C1)C(CC)(C(N)=S)[S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F | C18H21ClF7NO2S2 | CCC(C1=CC=C(Cl)C=C1)C(CC)(C(N)=S)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F | null | 3-(4-chlorophenyl)-2-ethyl-2-(3,3,4,4,5,5,5-heptafluoropentanesulfonyl)pentanethioamide | null | null | null |
InChI=1S/C16H14F4N2O3S2/c1-2-3-6-26-14-12-11(27(23)25-14)5-4-10(17)13(12)24-15-21-7-9(8-22-15)16(18,19)20/h4-5,7-8,14H,2-3,6H2,1H3 | BEZSUXSPFQAEKI-UHFFFAOYSA-N | CCCCSC1O[S](=O)C2=CC=C(F)C(OC3=NC=C(C=N3)C(F)(F)F)=C12 | C16H14F4N2O3S2 | null | null | 3-(butylsulfanyl)-5-fluoro-4-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}-3H-2,1λ⁴-benzoxathiol-1-one | null | null | null |
InChI=1S/C12H13NO2/c1-8-3-2-4-10(13-8)12(15)7-11(14)9-5-6-9/h2-4,9H,5-7H2,1H3 | BEZXAVOWVIHUGM-UHFFFAOYSA-N | CC1=NC(=CC=C1)C(=O)CC(=O)C2CC2 | C12H13NO2 | CC1=NC(=CC=C1)C(=O)CC(=O)C2CC2 | 1-cyclopropyl-3-(6-methylpyridin-2-yl)propane-1,3-dione | 1-cyclopropyl-3-(6-methylpyridin-2-yl)propane-1,3-dione | null | null | null |
InChI=1S/C18H18N2O5/c1-2-25-18(22)16(19-17(21)14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)20(23)24/h3-11,16H,2,12H2,1H3,(H,19,21)/t16-/m0/s1 | BEZXGSZPWXRHIN-INIZCTEOSA-N | CCOC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CC=C2 | C18H18N2O5 | CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 | ethyl (2S)-2-benzamido-3-(4-nitrophenyl)propanoate | ethyl (2S)-3-(4-nitrophenyl)-2-(phenylformamido)propanoate | {"alternativeParents":["CHEMONTID:0000394","CHEMONTID:0000179","CHEMONTID:0001189","CHEMONTID:0000188","CHEMONTID:0000036","CHEMONTID:0000321","CHEMONTID:0004612","CHEMONTID:0000324","CHEMONTID:0001663","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004150","CHEMONTID:000386... | {"cn":2,"ep":3,"jp":3,"us":2} | null |
InChI=1S/C15H12N2O/c18-15-12-7-3-4-8-13(12)16-14-11-6-2-1-5-10(11)9-17(14)15/h1-8,14,16H,9H2 | BEZZXLLUKFRHLX-UHFFFAOYSA-N | C1C2=CC=CC=C2C3N1C(=O)C4=CC=CC=C4N3 | C15H12N2O | C1C2=CC=CC=C2C3N1C(=O)C4=CC=CC=C4N3 | 5,12-dihydro-4bH-isoindolo[1,2-b]quinazolin-10-one | 4bH,5H,10H,12H-isoindolo[1,2-b]quinazolin-10-one | null | null | null |
InChI=1S/C13H12INO3/c1-15-13(16)10(7-17-2)8-4-3-5-11-9(8)6-12(14)18-11/h3-7H,1-2H3,(H,15,16)/b10-7+ | BFAAKDQYLNFCAE-JXMROGBWSA-N | CNC(=O)C(=C\OC)\C1=C2C=C(I)OC2=CC=C1 | C13H12INO3 | null | null | (2E)-2-(2-iodo-1-benzofuran-4-yl)-3-methoxy-N-methylprop-2-enamide | null | null | null |
InChI=1S/C35H33FN2O5S2/c1-44(41)27-12-6-8-22(18-27)33(23-9-7-13-28(19-23)45(2)42)43-26-15-16-29(30(36)21-26)34-37-31-20-24(35(39)40)14-17-32(31)38(34)25-10-4-3-5-11-25/h6-9,12-21,25,33H,3-5,10-11H2,1-2H3,(H,39,40) | BFAANWPHYLOVGD-UHFFFAOYSA-N | C[S](=O)C1=CC=CC(=C1)C(OC1=CC(F)=C(C=C1)C1=NC2=CC(=CC=C2N1C1CCCCC1)C(O)=O)C1=CC(=CC=C1)[S](C)=O | C35H33FN2O5S2 | CS(=O)C1=CC=CC(=C1)C(OC1=CC(F)=C(C=C1)C1=NC2=CC(=CC=C2N1C1CCCCC1)C(O)=O)C1=CC(=CC=C1)S(C)=O | null | 2-{4-[bis(3-methanesulfinylphenyl)methoxy]-2-fluorophenyl}-1-cyclohexyl-1H-1,3-benzodiazole-5-carboxylic acid | null | null | null |
InChI=1S/C19H20N6O4S5/c20-9-21-3-5-31-18-23-19(34-24-18)33-8-10-7-32-16-13(15(27)25(16)14(10)17(28)29)22-12(26)6-11-2-1-4-30-11/h1-2,4,9,13,16H,3,5-8H2,(H2,20,21)(H,22,26)(H,28,29)/t13-,16-/m1/s1 | BFABLBPBOWXRKG-CZUORRHYSA-N | [H][C@]12SCC(CSC3=NC(SCCNC=N)=NS3)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CS1)C(O)=O | C19H20N6O4S5 | [H]C12SCC(CSC3=NC(SCCNC=N)=NS3)=C(N1C(=O)C2NC(=O)CC1=CC=CS1)C(O)=O | null | (6R,7R)-3-[({3-[(2-methanimidamidoethyl)sulfanyl]-1,2,4-thiadiazol-5-yl}sulfanyl)methyl]-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | null | null | null |
InChI=1S/C22H32N2O2.C4H4O4/c25-18-17-24-15-13-23(14-16-24)12-6-7-19-26-22(10-4-5-11-22)20-21-8-2-1-3-9-21;5-3(6)1-2-4(7)8/h1-3,8-9,25H,4-5,10-20H2;1-2H,(H,5,6)(H,7,8)/b;2-1+ | BFACPMBQLVIHQF-WLHGVMLRSA-N | OC(=O)\C=C\C(O)=O.OCCN1CCN(CC#CCOC2(CC3=CC=CC=C3)CCCC2)CC1 | C26H36N2O6 | null | null | (2E)-but-2-enedioic acid; 2-(4-{4-[(1-benzylcyclopentyl)oxy]but-2-yn-1-yl}piperazin-1-yl)ethan-1-ol | null | null | null |
InChI=1S/C22H17ClN8O3/c1-30-22(32)31(29-28-30)20-4-2-3-19(23)18(20)14-33-21-12-25-10-17(27-21)11-26-34-13-16-7-5-15(9-24)6-8-16/h2-8,10-12H,13-14H2,1H3 | BFADYUWEUBWGCH-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=NC(C=NOCC3=CC=C(C=C3)C#N)=CN=C2)C(Cl)=CC=C1 | C22H17ClN8O3 | null | null | 4-[({[(6-{[2-chloro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}pyrazin-2-yl)methylidene]amino}oxy)methyl]benzonitrile | null | null | null |
InChI=1S/C13H13NOS.ClH/c1-3-10-9-14-6-7-15-13(10)11(4-1)12-5-2-8-16-12;/h1-5,8,14H,6-7,9H2;1H | BFAFQNPVISDUFD-UHFFFAOYSA-N | Cl.C1COC2=C(C=CC=C2CN1)C1=CC=CS1 | C13H14ClNOS | C1COC2=C(C=CC=C2CN1)C3=CC=CS3.Cl | 9-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride | 9-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride | null | {"ep":2,"jp":1,"us":2} | null |
InChI=1S/C35H32N2O5/c1-3-20-19-37-15-13-21(20)17-31(37)34(27-12-14-36-30-11-9-23(41-2)18-28(27)30)42-35(40)22-8-10-26-29(16-22)33(39)25-7-5-4-6-24(25)32(26)38/h4-12,14,16,18,20-21,31,34H,3,13,15,17,19H2,1-2H3/t20-,21-,31-,34+/m0/s1 | BFAIDHHPOKADAK-HDIVJFIKSA-N | [H][C@@]12CC[N@@](C[C@@H]1CC)[C@@]([H])(C2)[C@H](OC(=O)C1=CC=C2C(=O)C3=CC=CC=C3C(=O)C2=C1)C1=CC=NC2=C1C=C(OC)C=C2 | C35H32N2O5 | [H]C12CCN(CC1CC)C([H])(C2)C(OC(=O)C1=CC=C2C(=O)C3=CC=CC=C3C(=O)C2=C1)C1=CC=NC2=C1C=C(OC)C=C2 | null | (R)-[(1S,2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methyl 9,10-dioxo-9,10-dihydroanthracene-2-carboxylate | null | null | null |
InChI=1S/C22H17F5N4O5/c1-30-21(32)31(29-28-30)15-5-3-4-13(20(23)24)14(15)11-34-17-7-6-12(10-18(17)33-2)16-8-9-19(35-16)36-22(25,26)27/h3-10,20H,11H2,1-2H3 | BFAKZEARPRMFKK-UHFFFAOYSA-N | COC1=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=CC(=C1)C1=CC=C(OC(F)(F)F)O1 | C22H17F5N4O5 | null | null | 1-[3-(difluoromethyl)-2-({2-methoxy-4-[5-(trifluoromethoxy)furan-2-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C22H19F3N6O3/c1-32-15-9-13(3-5-28-20-18-21(31-12-30-20)29-8-7-27-18)10-16(33-2)19(15)34-17-11-14(4-6-26-17)22(23,24)25/h4,6-12H,3,5H2,1-2H3,(H,28,29,30,31) | BFAPVAGZAJMIHD-UHFFFAOYSA-N | COC1=CC(=CC(=C1OC2=NC=CC(=C2)C(F)(F)F)OC)CCNC3=NC=NC4=NC=CN=C43 | C22H19F3N6O3 | COC1=CC(=CC(=C1OC2=NC=CC(=C2)C(F)(F)F)OC)CCNC3=NC=NC4=NC=CN=C43 | N-[2-[3,5-dimethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine | N-[2-(3,5-dimethoxy-4-{[4-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)ethyl]pteridin-4-amine | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000109","CHEMONTID:0004111","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0002458","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0000067","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:000... | {"us":4} | null |
InChI=1S/C18H18F2N4S/c1-3-4-5-15-8-9-16(25-15)17(23-24(2)14-6-7-14)18(19,20)13-10-21-12-22-11-13/h8-12,14H,3,6-7H2,1-2H3 | BFAQKOYZJLHBBW-UHFFFAOYSA-N | CCC#CC1=CC=C(S1)C(=NN(C)C1CC1)C(F)(F)C1=CN=CN=C1 | C18H18F2N4S | null | null | 5-{2-[5-(but-1-yn-1-yl)thiophen-2-yl]-2-(2-cyclopropyl-2-methylhydrazin-1-ylidene)-1,1-difluoroethyl}pyrimidine | null | null | null |
InChI=1S/C16H11F5N2O3S/c1-8(16(19,20)21)23-13(25)11(12(24)22-6-7-27-15(22)23)9-2-4-10(5-3-9)26-14(17)18/h2-8,14H,1H3 | BFASYKAVLCEMKB-UHFFFAOYSA-N | CC([N+]1=C2SC=CN2C(=O)[C-](C2=CC=C(OC(F)F)C=C2)C1=O)C(F)(F)F | C16H11F5N2O3S | null | null | 6-[4-(difluoromethoxy)phenyl]-5,7-dioxo-8-(1,1,1-trifluoropropan-2-yl)-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-6-ide | null | null | null |
InChI=1S/C22H22FN3O3/c1-22(2)11-16-19(13-5-7-14(23)8-6-13)25-20(26-21(16)29-12-22)17-9-15(27-3)10-18(24-17)28-4/h5-10H,11-12H2,1-4H3 | BFAUEZFOXMNMHS-UHFFFAOYSA-N | COC1=CC(OC)=NC(=C1)C1=NC(=C2CC(C)(C)COC2=N1)C1=CC=C(F)C=C1 | C22H22FN3O3 | null | null | 2-[4-(4-fluorophenyl)-6,6-dimethyl-5H,6H,7H-pyrano[2,3-d]pyrimidin-2-yl]-4,6-dimethoxypyridine | null | null | null |
InChI=1S/C34H33F2N5O2/c1-22-15-26(11-13-33(22)42-19-24-5-4-6-25(35)16-24)40-34-29-17-28(30(36)18-32(29)38-21-39-34)31(12-10-23-8-9-23)41-43-20-27-7-2-3-14-37-27/h4-6,11,13,15-18,21,23,27,37H,2-3,7-9,14,19-20H2,1H3,(H,38,39,40)/b41-31+/t27-/m1/s1 | BFAXOQADBMRHRM-KSJXRNNSSA-N | CC1=C(OCC2=CC(F)=CC=C2)C=CC(NC2=NC=NC3=C2C=C(\C(=N\OC[C@H]2CCCCN2)C#CC2CC2)C(F)=C3)=C1 | C34H33F2N5O2 | null | null | 6-[(1E)-3-cyclopropyl-1-({[(2R)-piperidin-2-yl]methoxy}imino)prop-2-yn-1-yl]-7-fluoro-N-{4-[(3-fluorophenyl)methoxy]-3-methylphenyl}quinazolin-4-amine | null | null | null |
InChI=1S/C33H32N4/c1-23-31(26-15-19-29(20-16-26)36(2)3)34-33(35-32(23)27-17-21-30(22-18-27)37(4)5)28-13-11-25(12-14-28)24-9-7-6-8-10-24/h6-22H,1-5H3 | BFAZCGKBGNGEJB-UHFFFAOYSA-N | CN(C)C1=CC=C(C=C1)C1=NC(=NC(C2=CC=C(C=C2)N(C)C)=C1C)C1=CC=C(C=C1)C1=CC=CC=C1 | C33H32N4 | null | null | 4-(2-{[1,1'-biphenyl]-4-yl}-6-[4-(dimethylamino)phenyl]-5-methylpyrimidin-4-yl)-N,N-dimethylaniline | null | null | null |
InChI=1S/C65H38N2S/c68-65(40-26-30-49-51-33-28-42(37-59(51)47-17-5-3-15-45(47)57(49)35-40)66-61-22-10-7-19-53(61)54-20-8-11-23-62(54)66)41-27-31-50-52-34-29-43(38-60(52)48-18-6-4-16-46(48)58(50)36-41)67-63-24-12-9-21-55(63)56-32-25-39-13-1-2-14-44(39)64(56)67/h1-38H | BFBCCILJTBWIJK-UHFFFAOYSA-N | S=C(C1=CC2=C3C=CC=CC3=C3C=C(C=CC3=C2C=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=CC2=C3C=CC=CC3=C3C=C(C=CC3=C2C=C1)N1C2=CC=CC=C2C2=CC=C3C=CC=CC3=C12 | C65H38N2S | null | null | 9-[7-(7-{11H-benzo[a]carbazol-11-yl}triphenylene-2-carbothioyl)triphenylen-2-yl]-9H-carbazole | null | null | null |
InChI=1S/C23H27ClN2O4S/c24-19-8-4-3-7-17(19)20-13-31-23(25-20)26-12-15(27)9-10-16(14-5-1-2-6-14)18(22(26)30)11-21(28)29/h3-4,7-8,13-16,18,27H,1-2,5-6,9-12H2,(H,28,29)/t15-,16+,18-/m0/s1 | BFBCTDBDUMCSCZ-JZXOWHBKSA-N | O[C@H]1CC[C@H](C2CCCC2)[C@H](CC(O)=O)C(=O)N(C1)C1=NC(=CS1)C1=C(Cl)C=CC=C1 | C23H27ClN2O4S | C1CCC(C1)C2CCC(CN(C(=O)C2CC(=O)O)C3=NC(=CS3)C4=CC=CC=C4Cl)O | 2-[(3S,4R,7S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-cyclopentyl-7-hydroxy-2-oxoazocan-3-yl]acetic acid | 2-[(3S,4R,7S)-1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-cyclopentyl-7-hydroxy-2-oxoazocan-3-yl]acetic acid | {"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0001661","CHEMONTID:0000160","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183... | {"wo":2} | null |
InChI=1S/C17H17NO3/c1-11(2)16(19)18-15(10-21-17(18)20)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15H,10H2,1-2H3/t15-/m1/s1 | BFBDUOQOZFYKAO-OAHLLOKOSA-N | CC(C)C(=O)N1[C@H](COC1=O)C1=CC2=C(C=CC=C2)C=C1 | C17H17NO3 | CC(C)C(=O)N1C(COC1=O)C1=CC2=C(C=CC=C2)C=C1 | (4S)-3-(2-methylpropanoyl)-4-naphthalen-2-yl-1,3-oxazolidin-2-one | (4S)-3-(2-methylpropanoyl)-4-(naphthalen-2-yl)-1,3-oxazolidin-2-one | null | null | null |
InChI=1S/C24H21BrClNO2S/c1-17-10-12-21(13-11-17)30(28,29)27-15-22(19-8-5-9-20(25)14-19)23(16-27)24(26)18-6-3-2-4-7-18/h2-14,22H,15-16H2,1H3/b24-23- | BFBJKWQMXUIYQF-VHXPQNKSSA-N | CC1=CC=C(C=C1)[S](=O)(=O)N1CC(\C(C1)=C(/Cl)C1=CC=CC=C1)C1=CC(Br)=CC=C1 | C24H21BrClNO2S | null | null | (4E)-3-(3-bromophenyl)-4-[chloro(phenyl)methylidene]-1-(4-methylbenzenesulfonyl)pyrrolidine | null | null | null |
InChI=1S/C15H18O3/c1-11(2)18-15(17)14(12(3)16)10-9-13-7-5-4-6-8-13/h4-11,16H,1-3H3/b10-9+,14-12- | BFBJLVMVDQORLV-MVFBISMYSA-N | CC(C)OC(=O)\C(\C=C\C1=CC=CC=C1)=C(\C)O | C15H18O3 | null | null | propan-2-yl (2Z,3E)-2-(1-hydroxyethylidene)-4-phenylbut-3-enoate | null | null | null |
InChI=1S/C19H18Cl2N2O4S/c1-5-23-18(24)13(14(16(20)22-23)27-19(25)26-9(2)3)12-11-8-6-7-10(4)15(11)28-17(12)21/h6-9H,5H2,1-4H3 | BFBMKBMZDXXNDS-UHFFFAOYSA-N | CCN1N=C(Cl)C(OC(=O)OC(C)C)=C(C2=C(Cl)SC3=C(C)C=CC=C23)C1=O | C19H18Cl2N2O4S | null | null | 3-chloro-5-(2-chloro-7-methyl-1-benzothiophen-3-yl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate | null | null | null |
InChI=1S/C30H42N4/c1-7-32(6)14-15-33(19-24-12-13-24)27-18-23(5)31-30-28(27)25-10-8-9-11-26(25)34(30)29-21(3)16-20(2)17-22(29)4/h16-18,24H,7-15,19H2,1-6H3 | BFBOAOUUNMXFBS-UHFFFAOYSA-N | CCN(C)CCN(CC1CC1)C1=C2C(=NC(C)=C1)N(C1=C2CCCC1)C1=C(C)C=C(C)C=C1C | C30H42N4 | CCN(C)CCN(CC1CC1)C1=C2C(=NC(C)=C1)N(C1=C2CCCC1)C1=C(C)C=C(C)C=C1C | null | N-(cyclopropylmethyl)-N-{2-[ethyl(methyl)amino]ethyl}-2-methyl-9-(2,4,6-trimethylphenyl)-5H,6H,7H,8H,9H-pyrido[2,3-b]indol-4-amine | null | null | null |
InChI=1S/C15H6ClF4N5O3S/c16-8-4-9(17)11(3-7(8)5-21)29(27,28)24-14(26)10-6-25-13(22-10)2-1-12(23-25)15(18,19)20/h1-4,6H,(H,24,26) | BFBOJKOLPCDCSO-UHFFFAOYSA-N | FC1=CC(Cl)=C(C=C1[S](=O)(=O)NC(=O)C1=CN2N=C(C=CC2=N1)C(F)(F)F)C#N | C15H6ClF4N5O3S | null | null | N-(4-chloro-5-cyano-2-fluorobenzenesulfonyl)-6-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxamide | null | null | null |
InChI=1S/C10H9F3O/c1-6-3-4-7(2)8(5-6)9(14)10(11,12)13/h3-5H,1-2H3 | BFBOWVWCPWSAGW-UHFFFAOYSA-N | CC1=CC(=C(C=C1)C)C(=O)C(F)(F)F | C10H9F3O | CC1=CC(=C(C=C1)C)C(=O)C(F)(F)F | 1-(2,5-dimethylphenyl)-2,2,2-trifluoroethanone | 1-(2,5-dimethylphenyl)-2,2,2-trifluoroethan-1-one | {"alternativeParents":["CHEMONTID:0004211","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0004808","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004298","intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"],"kingdom":"CHEMONTI... | null | null |
InChI=1S/C14H11BrClF2N3O2/c15-9-3-8(4-10(5-9)23-7-13(17)18)14(22)21-20-12-1-2-19-6-11(12)16/h1-6,13H,7H2,(H,19,20)(H,21,22) | BFBPBANZQXVOCE-UHFFFAOYSA-N | FC(F)COC1=CC(Br)=CC(=C1)C(=O)NNC1=CC=NC=C1Cl | C14H11BrClF2N3O2 | null | null | 3-bromo-N'-(3-chloropyridin-4-yl)-5-(2,2-difluoroethoxy)benzohydrazide | null | null | null |
InChI=1S/C23H26N4O5S2/c1-6-13-33-19-9-7-17(8-10-19)16(2)25-32-15-18-14-20(34(5,29)30)11-12-21(18)27-22(31-4)24-26(3)23(27)28/h6-12,14H,1,13,15H2,2-5H3 | BFBQFGLBTSVWAY-UHFFFAOYSA-N | COC1=NN(C)C(=O)N1C1=C(CON=C(C)C2=CC=C(SCC=C)C=C2)C=C(C=C1)[S](C)(=O)=O | C23H26N4O5S2 | null | null | 4-(4-methanesulfonyl-2-{[({1-[4-(prop-2-en-1-ylsulfanyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)-3-methoxy-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one | null | null | null |
InChI=1S/C27H26N2O5/c1-32-21-12-15-11-19(28-23(15)25(34-3)24(21)33-2)26(31)29-10-6-7-16-14-27(16)18-9-5-4-8-17(18)20(30)13-22(27)29/h4-5,8-9,11-13,16,28H,6-7,10,14H2,1-3H3 | BFBSSBFJUKZRSC-UHFFFAOYSA-N | COC1=C(OC)C(OC)=C2NC(=CC2=C1)C(=O)N1CCCC2CC22C1=CC(=O)C1=CC=CC=C21 | C27H26N2O5 | COC1=C(C(=C2C(=C1)C=C(N2)C(=O)N3CCCC4CC45C3=CC(=O)C6=CC=CC=C56)OC)OC | null | 11-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-11-azatetracyclo[8.6.0.0¹,¹⁵.0²,⁷]hexadeca-2,4,6,9-tetraen-8-one | {"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0002497","CHEMONTID:0004817","CHEMONTID:0000138","CHEMONTID:0003670","CHEMONTID:0002556","CHEMONTID:0000307","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0001664","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000394... | {"ep":1,"us":1} | null |
InChI=1S/C22H14Cl2IN3O4/c23-12-8-11(9-26-10-12)19-21(24)27-18(20(31)17-15(29)2-1-3-16(17)30)22(32)28(19)14-6-4-13(25)5-7-14/h4-10,29H,1-3H2 | BFBSWLNRWGXEGM-UHFFFAOYSA-N | OC1=C(C(=O)C2=NC(Cl)=C(N(C3=CC=C(I)C=C3)C2=O)C2=CN=CC(Cl)=C2)C(=O)CCC1 | C22H14Cl2IN3O4 | null | null | 5-chloro-6-(5-chloropyridin-3-yl)-3-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-1-(4-iodophenyl)-1,2-dihydropyrazin-2-one | null | null | null |
InChI=1S/C20H18F3N5O3S/c1-2-32(30,31)15-3-4-16(19(24)5-6-19)27-18(15)28-11-26-14(8-17(28)29)12-7-13(10-25-9-12)20(21,22)23/h3-4,7-11H,2,5-6,24H2,1H3 | BFBZTBVHEWDIMY-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C(C=C1)C1(N)CC1)N1C=NC(=CC1=O)C1=CN=CC(=C1)C(F)(F)F | C20H18F3N5O3S | null | null | 3-[6-(1-aminocyclopropyl)-3-(ethanesulfonyl)pyridin-2-yl]-6-[5-(trifluoromethyl)pyridin-3-yl]-3,4-dihydropyrimidin-4-one | null | null | null |
InChI=1S/C22H16Cl2F5N5O3S2/c1-3-36-18-17(39-19(30-18)22(27,28)29)10-7-13(24)15(8-12(10)23)37-9-11-14(34-21(35)33(2)31-32-34)5-4-6-16(11)38-20(25)26/h4-8,20H,3,9H2,1-2H3 | BFCDABAPRCCLBH-UHFFFAOYSA-N | CCOC1=C(SC(=N1)C(F)(F)F)C1=C(Cl)C=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C(Cl)=C1 | C22H16Cl2F5N5O3S2 | null | null | 1-[2-({2,5-dichloro-4-[4-ethoxy-2-(trifluoromethyl)-1,3-thiazol-5-yl]phenoxy}methyl)-3-[(difluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C17H14N2O/c18-14-5-3-4-12(10-14)17(20)9-8-13-11-19-16-7-2-1-6-15(13)16/h1-11,19H,18H2/b9-8+ | BFCDIEFMHJQUDV-CMDGGOBGSA-N | C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)C3=CC(=CC=C3)N | C17H14N2O | C1=CC=C2C(=C1)C(=CN2)C=CC(=O)C3=CC(=CC=C3)N | (E)-1-(3-aminophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one | (2E)-1-(3-aminophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one | null | null | null |
InChI=1S/C18H15ClN2O2/c19-14-6-2-1-5-13(14)16-17(22)20-10-4-3-7-15(20)21(18(16)23)11-12-8-9-12/h1-7,10,12H,8-9,11H2 | BFCJLCPGSZECHY-UHFFFAOYSA-N | ClC1=C(C=CC=C1)[C-]1C(=O)N2C=CC=CC2=[N+](CC2CC2)C1=O | C18H15ClN2O2 | null | null | 3-(2-chlorophenyl)-1-(cyclopropylmethyl)-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide | null | null | null |
InChI=1S/C22H26Cl2N6/c23-17-3-1-5-19(13-17)27-15-21-25-7-9-29(21)11-12-30-10-8-26-22(30)16-28-20-6-2-4-18(24)14-20/h1-6,13-14,27-28H,7-12,15-16H2 | BFCLIPRIXBMAHW-UHFFFAOYSA-N | ClC1=CC=CC(NCC2=NCCN2CCN2CCN=C2CNC2=CC(Cl)=CC=C2)=C1 | C22H26Cl2N6 | ClC1=CC=CC(NCC2=NCCN2CCN2CCN=C2CNC2=CC(Cl)=CC=C2)=C1 | null | 3-chloro-N-({1-[2-(2-{[(3-chlorophenyl)amino]methyl}-4,5-dihydro-1H-imidazol-1-yl)ethyl]-4,5-dihydro-1H-imidazol-2-yl}methyl)aniline | null | null | null |
InChI=1S/C22H21N7O6S2/c1-35-14-8-9-16(23)17(11-14)29-20(27-22(28-29)36(2,31)32)21(30)26-19-10-7-13(12-25-19)15-5-3-4-6-18(15)37(24,33)34/h3-12H,23H2,1-2H3,(H2,24,33,34)(H,25,26,30) | BFCORNNZSUJPQX-UHFFFAOYSA-N | COC1=CC=C(N)C(=C1)N1N=C(N=C1C(=O)NC1=CC=C(C=N1)C1=C(C=CC=C1)[S](N)(=O)=O)[S](C)(=O)=O | C22H21N7O6S2 | null | null | 1-(2-amino-5-methoxyphenyl)-3-methanesulfonyl-N-[5-(2-sulfamoylphenyl)pyridin-2-yl]-1H-1,2,4-triazole-5-carboxamide | null | null | null |
InChI=1S/C14H24N2O2/c17-13(15-11-7-3-1-4-8-11)14(18)16-12-9-5-2-6-10-12/h11-12H,1-10H2,(H,15,17)(H,16,18) | BFCPRIFFJUHFAD-UHFFFAOYSA-N | O=C(NC1CCCCC1)C(=O)NC1CCCCC1 | C14H24N2O2 | C1CCC(CC1)NC(=O)C(=O)NC2CCCCC2 | N,N'-dicyclohexyloxamide | N,N'-dicyclohexylethanediamide | {"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0001663","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Alpha-amino acid amide","Secondary carboxylic acid amide","Carboxamide group","Organic nitrogen c... | {"wo":5,"ep":1,"us":17} | null |
InChI=1S/C10H18Si/c1-10(2)8-6-7-9-11(3,4)5/h8H,6H2,1-5H3 | BFCQAHSXEGQALQ-UHFFFAOYSA-N | CC(C)=CCC#C[Si](C)(C)C | C10H18Si | null | null | trimethyl(5-methylhex-4-en-1-yn-1-yl)silane | null | null | null |
InChI=1S/C7H14O6/c8-1-4-6(11)7(12)5(10)3(9)2-13-4/h3-12H,1-2H2/t3-,4+,5-,6+,7+/m0/s1 | BFCROHZMRQCULH-PJEQPVAWSA-N | OC[C@H]1OC[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O | C7H14O6 | null | null | (2R,3S,4R,5S,6S)-2-(hydroxymethyl)oxepane-3,4,5,6-tetrol | null | null | null |
InChI=1S/C39H33F6O5S.ClH/c40-38(41,42)26-3-11-33-31(14-26)32-15-27(39(43,44)45)4-12-34(32)51(33)30-9-7-29(8-10-30)48-20-23-1-5-28(6-2-23)49-21-35(46)50-37-18-24-13-25(19-37)17-36(47,16-24)22-37;/h1-12,14-15,24-25,47H,13,16-22H2;1H/q+1;/p-1 | BFCWCHOPWAMMGC-UHFFFAOYSA-M | [Cl-].OC12CC3CC(C1)CC(C3)(C2)OC(=O)COC1=CC=C(COC2=CC=C(C=C2)[S+]2C3=CC=C(C=C3C3=CC(=CC=C23)C(F)(F)F)C(F)(F)F)C=C1 | C39H33ClF6O5S | [Cl-].OC12CC3CC(C1)CC(C3)(C2)OC(=O)COC1=CC=C(COC2=CC=C(C=C2)[S+]2C3=CC=C(C=C3C3=CC(=CC=C23)C(F)(F)F)C(F)(F)F)C=C1 | null | 8-{4-[(4-{2-[(3-hydroxyadamantan-1-yl)oxy]-2-oxoethoxy}phenyl)methoxy]phenyl}-4,12-bis(trifluoromethyl)-8λ⁴-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-8-ylium chloride | null | null | null |
InChI=1S/C10H9ClO2/c1-6-4-7-5-8(11)2-3-9(7)10(12)13-6/h2-3,5-6H,4H2,1H3 | BFCWQEMDQPMTFW-UHFFFAOYSA-N | CC1CC2=C(C=CC(=C2)Cl)C(=O)O1 | C10H9ClO2 | CC1CC2=C(C=CC(=C2)Cl)C(=O)O1 | 6-chloro-3-methyl-3,4-dihydroisochromen-1-one | 6-chloro-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one | {"alternativeParents":["CHEMONTID:0002448","CHEMONTID:0001030","CHEMONTID:0000050","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0000323","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003411","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul... | null | null |
InChI=1S/C47H77N13O11S/c1-6-27(4)38(51)45(68)55-33(17-20-72-5)42(65)58-35(22-29-24-52-25-53-29)43(66)57-34(21-28-13-15-30(61)16-14-28)44(67)60-39(26(2)3)46(69)56-32(12-8-10-19-49)40(63)54-31(11-7-9-18-48)41(64)59-36(47(70)71)23-37(50)62/h13-16,24-27,31-36,38-39,61H,6-12,17-23,48-49,51H2,1-5H3,(H2,50,62)(H,52,53)(H,54,6... | BFCXAPDQOXFXLG-VNTYZUHLSA-N | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(O)=O | C47H77N13O11S | null | null | (2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-4-(methylsulfanyl)butanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]hexanamido]hexanamido]-3-carbamoylpropanoic acid | null | null | null |
InChI=1S/C33H23ClN4/c1-20-16-21(2)18-24(17-20)32-35-31(36-33(34)37-32)23-14-15-27-26-11-5-6-12-29(26)38(30(27)19-23)28-13-7-9-22-8-3-4-10-25(22)28/h3-19H,1-2H3 | BFCXPFCSYLTBTB-UHFFFAOYSA-N | CC1=CC(=CC(=C1)C2=NC(=NC(=N2)C3=CC4=C(C=C3)C5=CC=CC=C5N4C6=CC=CC7=CC=CC=C76)Cl)C | C33H23ClN4 | CC1=CC(=CC(=C1)C2=NC(=NC(=N2)C3=CC4=C(C=C3)C5=CC=CC=C5N4C6=CC=CC7=CC=CC=C76)Cl)C | 2-[4-chloro-6-(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]-9-naphthalen-1-ylcarbazole | 2-[4-chloro-6-(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]-9-(naphthalen-1-yl)-9H-carbazole | null | null | null |
InChI=1S/C10H16O6/c1-13-9(6-15-4-7-5-16-7)8(11)3-10(12)14-2/h7,9H,3-6H2,1-2H3 | BFCYCOUBVUPCNE-UHFFFAOYSA-N | COC(COCC1CO1)C(=O)CC(=O)OC | C10H16O6 | null | null | methyl 4-methoxy-5-[(oxiran-2-yl)methoxy]-3-oxopentanoate | null | null | null |
InChI=1S/C15H13F3N4O3/c1-21-7-5-10(11-4-6-19-25-11)22(15(21)24)14(23)20-9-3-2-8(16)12(17)13(9)18/h2-4,6,10H,5,7H2,1H3,(H,20,23) | BFDBCSUCOLYQCJ-UHFFFAOYSA-N | CN1CCC(N(C(=O)NC2=C(F)C(F)=C(F)C=C2)C1=O)C1=CC=NO1 | C15H13F3N4O3 | null | null | 3-methyl-6-(1,2-oxazol-5-yl)-2-oxo-N-(2,3,4-trifluorophenyl)-1,3-diazinane-1-carboxamide | null | null | null |
InChI=1S/C26H22N2O3/c1-30-22-14-15-23(25(17-22)31-2)24(29)16-13-20-18-28(21-11-7-4-8-12-21)27-26(20)19-9-5-3-6-10-19/h3-18H,1-2H3 | BFDCATBLQJPQFY-UHFFFAOYSA-N | COC1=CC(OC)=C(C=C1)C(=O)C=CC1=CN(N=C1C1=CC=CC=C1)C1=CC=CC=C1 | C26H22N2O3 | null | null | 1-(2,4-dimethoxyphenyl)-3-(1,3-diphenyl-1H-pyrazol-4-yl)prop-2-en-1-one | null | null | null |
InChI=1S/C20H29Cl2NO4/c1-3-17-15-18(26-13-8-19(21)22)14-16(2)20(17)27-12-6-4-5-10-25-11-7-9-23-24/h8-9,14-15,24H,3-7,10-13H2,1-2H3 | BFDCDNYZOUBCEJ-UHFFFAOYSA-N | CCC1=C(C(=CC(=C1)OCC=C(Cl)Cl)C)OCCCCCOCCC=NO | C20H29Cl2NO4 | CCC1=C(C(=CC(=C1)OCC=C(Cl)Cl)C)OCCCCCOCCC=NO | N-[3-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]propylidene]hydroxylamine | N-{3-[(5-{4-[(3,3-dichloroprop-2-en-1-yl)oxy]-2-ethyl-6-methylphenoxy}pentyl)oxy]propylidene}hydroxylamine | null | null | null |
InChI=1S/C10H12O4/c1-5(11)8-6(2)14-7(3)9(8)10(12)13-4/h1-4H3 | BFDFEGDGFHDSDN-UHFFFAOYSA-N | COC(=O)C1=C(C)OC(C)=C1C(C)=O | C10H12O4 | null | null | methyl 4-acetyl-2,5-dimethylfuran-3-carboxylate | null | null | null |
InChI=1S/C32H35ClN2O2/c1-22-17-23(2)28(24(3)18-22)20-29(36)34-15-13-32(14-16-34)21-35(31(32)26-7-5-4-6-8-26)30(37)19-25-9-11-27(33)12-10-25/h4-12,17-18,31H,13-16,19-21H2,1-3H3 | BFDFJYMQZYZODB-UHFFFAOYSA-N | CC1=CC(C)=C(CC(=O)N2CCC3(CN(C3C3=CC=CC=C3)C(=O)CC3=CC=C(Cl)C=C3)CC2)C(C)=C1 | C32H35ClN2O2 | CC1=CC(C)=C(CC(=O)N2CCC3(CN(C3C3=CC=CC=C3)C(=O)CC3=CC=C(Cl)C=C3)CC2)C(C)=C1 | null | 1-{2-[2-(4-chlorophenyl)acetyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-7-yl}-2-(2,4,6-trimethylphenyl)ethan-1-one | null | null | null |
InChI=1S/CNS.4Cl.Cu/c2-1-3;;;;;/q5*-1;+1 | BFDFTVKIAMIHJF-UHFFFAOYSA-N | [Cl-][Cu+]([Cl-])([Cl-])([Cl-])[S-]C#N | CCl4CuNS | null | null | null | null | null | null |
InChI=1S/C18H18N2O2/c1-3-15(13-9-5-4-6-10-13)20-17(21)14-11-7-8-12-16(14)19(2)18(20)22/h4-12,15H,3H2,1-2H3 | BFDGQDPHPUPDRJ-UHFFFAOYSA-N | CCC(N1C(=O)N(C)C2=CC=CC=C2C1=O)C1=CC=CC=C1 | C18H18N2O2 | null | null | 1-methyl-3-(1-phenylpropyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione | null | null | null |
InChI=1S/C19H14N2O2/c20-19-13(9-12-5-1-3-7-16(12)21-19)10-14-11-23-17-8-4-2-6-15(17)18(14)22/h1-10H,11H2,(H2,20,21) | BFDPGJGREJWVGL-UHFFFAOYSA-N | NC1=NC2=C(C=CC=C2)C=C1C=C1COC2=CC=CC=C2C1=O | C19H14N2O2 | null | null | 3-[(2-aminoquinolin-3-yl)methylidene]-3,4-dihydro-2H-1-benzopyran-4-one | null | null | null |
InChI=1S/C16H19F7N2O2S/c1-10(11-6-4-5-8-24-11)12(13(26)25(2)3)28(27)9-7-14(17,18)15(19,20)16(21,22)23/h4-6,8,10,12H,7,9H2,1-3H3 | BFDQUNZXIAYIFQ-UHFFFAOYSA-N | CC(C(C(=O)N(C)C)[S](=O)CCC(F)(F)C(F)(F)C(F)(F)F)C1=CC=CC=N1 | C16H19F7N2O2S | CC(C(C(=O)N(C)C)S(=O)CCC(F)(F)C(F)(F)C(F)(F)F)C1=CC=CC=N1 | null | 2-(3,3,4,4,5,5,5-heptafluoropentanesulfinyl)-N,N-dimethyl-3-(pyridin-2-yl)butanamide | null | null | null |
InChI=1S/C22H23ClF3N5O3/c1-13(2)11-34-21(33)16(10-30-9-8-27-12-30)28-20(32)18-14(3)29-31(19(18)23)17-7-5-4-6-15(17)22(24,25)26/h4-9,12-13,16H,10-11H2,1-3H3,(H,28,32)/t16-/m0/s1 | BFDSAHKJBGVPPH-INIZCTEOSA-N | CC(C)COC(=O)[C@H](CN1C=CN=C1)NC(=O)C1=C(Cl)N(N=C1C)C1=C(C=CC=C1)C(F)(F)F | C22H23ClF3N5O3 | null | null | 2-methylpropyl (2S)-2-({5-chloro-3-methyl-1-[2-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}formamido)-3-(1H-imidazol-1-yl)propanoate | null | null | null |
InChI=1S/C19H16BrN3O2/c1-12-5-3-4-6-14(12)15(8-19(24)25-2)16(9-21)13-7-17(20)18(10-22)23-11-13/h3-7,11,15-16H,8H2,1-2H3/t15-,16+/m0/s1 | BFDUVFFCYJGPGX-JKSUJKDBSA-N | COC(=O)C[C@H]([C@H](C#N)C1=CN=C(C#N)C(Br)=C1)C1=C(C)C=CC=C1 | C19H16BrN3O2 | null | null | methyl (3R,4S)-4-(5-bromo-6-cyanopyridin-3-yl)-4-cyano-3-(2-methylphenyl)butanoate | null | null | null |
InChI=1S/C29H26N6O2/c1-2-18-5-3-7-23(13-18)37-22-10-8-19(9-11-22)25-24-26(30)31-17-32-27(24)35(33-25)21-6-4-12-34(16-21)28(36)29-14-20(29)15-29/h1,3,5,7-11,13,17,20-21H,4,6,12,14-16H2,(H2,30,31,32)/t20?,21-,29?/m1/s1 | BFDZIMNNINJWEU-UQWNPISZSA-N | NC1=C2C(=NC=N1)N(N=C2C1=CC=C(OC2=CC(=CC=C2)C#C)C=C1)[C@@H]1CCCN(C1)C(=O)C12CC1C2 | C29H26N6O2 | null | null | 1-[(3R)-1-{bicyclo[1.1.0]butane-1-carbonyl}piperidin-3-yl]-3-[4-(3-ethynylphenoxy)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine | null | null | null |
InChI=1S/C6H10Cl2O2/c1-2-6(9)10-4-5(8)3-7/h5H,2-4H2,1H3/t5-/m1/s1 | BFDZKMQZAYDIHH-RXMQYKEDSA-N | CCC(=O)OC[C@H](Cl)CCl | C6H10Cl2O2 | CCC(=O)OCC(Cl)CCl | null | (2S)-2,3-dichloropropyl propanoate | null | null | null |
InChI=1S/C30H39BrFN9O7/c1-3-21-35-26(33)23-27(36-21)41(29(31)37-23)28-25(44)24(43)20(48-28)12-34-22(42)15-38(4-2)13-17-14-40(30(45)47-17)16-5-6-19(18(32)11-16)39-7-9-46-10-8-39/h5-6,11,17,20,24-25,28,43-44H,3-4,7-10,12-15H2,1-2H3,(H,34,42)(H2,33,35,36)/t17-,20+,24+,25+,28+/m0/s1 | BFDZWYZGAFHUQL-XLMRASENSA-N | CCN(C[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1)CC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C(Br)=NC2=C(N)N=C(CC)N=C12 | C30H39BrFN9O7 | null | null | N-{[(2R,3S,4R,5R)-5-(6-amino-8-bromo-2-ethyl-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-2-[ethyl({[(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl})amino]acetamide | null | null | null |
InChI=1S/C26H27BrN4O6S/c1-15(22(32)28-2)31-24(33)19-20(27)21(23-29-10-13-36-23)38-25(19)30(26(31)34)14-18(16-6-4-3-5-7-16)37-17-8-11-35-12-9-17/h3-7,10,13,15,17-18H,8-9,11-12,14H2,1-2H3,(H,28,32) | BFEBOACUMUVWQK-UHFFFAOYSA-N | CNC(=O)C(C)N1C(=O)N(CC(OC2CCOCC2)C2=CC=CC=C2)C2=C(C(Br)=C(S2)C2=NC=CO2)C1=O | C26H27BrN4O6S | null | null | 2-{5-bromo-1-[2-(oxan-4-yloxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-3-yl}-N-methylpropanamide | null | null | null |
InChI=1S/C16H20O2/c1-11(2)17-14-9-13-7-5-6-8-15(13)16(10-14)18-12(3)4/h5-12H,1-4H3 | BFEBPVFCNGMIJD-UHFFFAOYSA-N | CC(C)OC1=CC2=CC=CC=C2C(=C1)OC(C)C | C16H20O2 | CC(C)OC1=CC2=CC=CC=C2C(=C1)OC(C)C | 1,3-di(propan-2-yloxy)naphthalene | 1,3-bis(propan-2-yloxy)naphthalene | null | null | null |
InChI=1S/C16H13F3N2O2S.C11H23NOS/c1-7-14(22)13(15(23)21(3)20-7)12-8(2)24-11-5-4-9(6-10(11)12)16(17,18)19;1-6-14-11(13)12(7-9(2)3)8-10(4)5/h4-6,22H,1-3H3;9-10H,6-8H2,1-5H3 | BFECOPPOURARPV-UHFFFAOYSA-N | CCSC(=O)N(CC(C)C)CC(C)C.CN1N=C(C)C(O)=C(C2=C(C)SC3=CC=C(C=C23)C(F)(F)F)C1=O | C27H36F3N3O3S2 | null | null | 5-hydroxy-2,6-dimethyl-4-[2-methyl-5-(trifluoromethyl)-1-benzothiophen-3-yl]-2,3-dihydropyridazin-3-one; N,N-bis(2-methylpropyl)(ethylsulfanyl)formamide | null | null | null |
InChI=1S/C19H16ClNO3/c1-11-12(2)19(22)24-17-14(11)8-16(20)18-15(17)9-21(10-23-18)13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3 | BFECZWUSPOMZIF-UHFFFAOYSA-N | CC1=C(C)C2=C(OC1=O)C1=C(OCN(C1)C1=CC=CC=C1)C(Cl)=C2 | C19H16ClNO3 | null | null | 6-chloro-3,4-dimethyl-9-phenyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one | null | null | null |
InChI=1S/C28H33N3O4/c1-3-7-23(8-4-2)34-28(33)35-27-25(24-9-5-6-10-26(24)29-27)19-21-11-13-22(14-12-21)31-17-15-30(20-32)16-18-31/h5-6,9-14,19-20,23H,3-4,7-8,15-18H2,1-2H3 | BFEDBWBTSCYNQZ-UHFFFAOYSA-N | CCCC(CCC)OC(=O)OC1=NC2=CC=CC=C2C1=CC1=CC=C(C=C1)N1CCN(CC1)C=O | C28H33N3O4 | null | null | 3-{[4-(4-formylpiperazin-1-yl)phenyl]methylidene}-3H-indol-2-yl heptan-4-yl carbonate | null | null | null |
InChI=1S/C20H22N4O2S/c1-3-19(26-11-8-24-6-9-25-10-7-24)4-2-18(1)23-20-21-13-17(14-22-20)16-5-12-27-15-16/h1-5,12-15H,6-11H2,(H,21,22,23) | BFEDJGISNQACTI-UHFFFAOYSA-N | C1COCCN1CCOC2=CC=C(C=C2)NC3=NC=C(C=N3)C4=CSC=C4 | C20H22N4O2S | C1COCCN1CCOC2=CC=C(C=C2)NC3=NC=C(C=N3)C4=CSC=C4 | N-[4-(2-morpholin-4-ylethoxy)phenyl]-5-thiophen-3-ylpyrimidin-2-amine | N-{4-[2-(morpholin-4-yl)ethoxy]phenyl}-5-(thiophen-3-yl)pyrimidin-2-amine | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000284","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0000392","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0002451","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents... | {"us":9} | null |
InChI=1S/C21H23N3O4S2/c1-6-24-21(25)19(20(13(3)23-24)28-30(5,26)27)18-15-8-7-14(11-22)10-16(15)12(2)9-17(18)29-4/h7-8,10,12H,6,9H2,1-5H3 | BFEHNFPKUBLOBP-UHFFFAOYSA-N | CCN1N=C(C)C(O[S](C)(=O)=O)=C(C1=O)C1=C(CC(C)C2=CC(=CC=C12)C#N)SC | C21H23N3O4S2 | null | null | 5-[6-cyano-4-methyl-2-(methylsulfanyl)-3,4-dihydronaphthalen-1-yl]-1-ethyl-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate | null | null | null |
InChI=1S/C15H12N2O2/c1-11-16-14(10-13-8-5-9-19-13)15(18)17(11)12-6-3-2-4-7-12/h2-10H,1H3 | BFEIPUGMKHGDCM-UHFFFAOYSA-N | CC1=NC(=CC2=CC=CO2)C(=O)N1C1=CC=CC=C1 | C15H12N2O2 | CC1=NC(=CC2=CC=CO2)C(=O)N1C1=CC=CC=C1 | null | 4-[(furan-2-yl)methylidene]-2-methyl-1-phenyl-4,5-dihydro-1H-imidazol-5-one | null | null | null |
InChI=1S/C18H13F8NO2/c1-10-8-27-9-13(28-7-6-19)14(10)16(21)15(20)11-2-4-12(5-3-11)29-18(25,26)17(22,23)24/h2-5,8-9H,6-7H2,1H3 | BFEJOSWRKKHNTQ-UHFFFAOYSA-N | CC1=C(C(F)=C(F)C2=CC=C(OC(F)(F)C(F)(F)F)C=C2)C(OCCF)=CN=C1 | C18H13F8NO2 | CC1=C(C(F)=C(F)C2=CC=C(OC(F)(F)C(F)(F)F)C=C2)C(OCCF)=CN=C1 | null | 4-{1,2-difluoro-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethenyl}-3-(2-fluoroethoxy)-5-methylpyridine | null | null | null |
InChI=1S/C18H14N2Se.2BrH/c1-2-6-14-12-20-10-4-8-16-18(20)17-15(21-16)7-3-9-19(17)11-13(14)5-1;;/h1-10H,11-12H2;2*1H/q+2;;/p-2 | BFEOYCWBJUYGAJ-UHFFFAOYSA-L | [Br-].[Br-].C1C2=CC=CC=C2C[N+]2=C3C([Se]C4=CC=C[N+]1=C34)=CC=C2 | C18H14Br2N2Se | null | null | 21-selena-5λ⁵,14λ⁵-diazapentacyclo[16.2.1.0⁵,²⁰.0⁷,¹².0¹⁴,¹⁹]henicosa-1,3,5(20),7,9,11,14(19),15,17-nonaene-5,14-bis(ylium) dibromide | null | null | null |
InChI=1S/C14H14O7S2/c15-1-3-22-13-11(20)8-6(17)5-7(18)10(19)9(8)12(21)14(13)23-4-2-16/h5,15-16,18,20-21H,1-4H2 | BFEUXJYVRUUZPV-UHFFFAOYSA-N | OCCSC1=C(SCCO)C(O)=C2C(=O)C(O)=CC(=O)C2=C1O | C14H14O7S2 | null | null | 2,5,8-trihydroxy-6,7-bis[(2-hydroxyethyl)sulfanyl]-1,4-dihydronaphthalene-1,4-dione | null | null | null |
InChI=1S/C16H16N2S/c1-10(2)16-18-11(3)15(19-16)13-8-12-6-4-5-7-14(12)17-9-13/h4-10H,1-3H3 | BFEWZTUQHRKHSX-UHFFFAOYSA-N | CC(C)C1=NC(C)=C(S1)C1=CC2=C(C=CC=C2)N=C1 | C16H16N2S | CC(C)C1=NC(C)=C(S1)C1=CC2=C(C=CC=C2)N=C1 | null | 3-[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]quinoline | null | null | null |
InChI=1S/C17H9F3N4OS2/c18-17(19,20)14-8-23-15(9-22-14)27(25)11-3-4-12-13(6-11)26-16(24-12)10-2-1-5-21-7-10/h1-9H | BFEXYUONHVLMFT-UHFFFAOYSA-N | FC(F)(F)C1=CN=C(C=N1)[S](=O)C1=CC=C2N=C(SC2=C1)C1=CN=CC=C1 | C17H9F3N4OS2 | FC(F)(F)C1=CN=C(C=N1)S(=O)C1=CC=C2N=C(SC2=C1)C1=CN=CC=C1 | null | 2-(pyridin-3-yl)-6-{[5-(trifluoromethyl)pyrazin-2-yl]sulfinyl}-1,3-benzothiazole | null | null | null |
InChI=1S/C38H50N4O5/c1-5-7-9-10-27(3)42(38-39-20-18-31(40-38)11-8-6-2)22-21-41-25-33(29-14-17-34-30(24-29)19-23-46-34)35(37(43)44)36(41)28-12-15-32(16-13-28)47-26-45-4/h12-20,23-24,27,33,35-36H,5-11,21-22,25-26H2,1-4H3,(H,43,44)/t27?,33-,35-,36+/m1/s1 | BFEZOJLCNBHVRK-ZBXWQQABSA-N | CCCCCC(C)N(CCN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OCOC)C=C1)C(O)=O)C1=CC=C2OC=CC2=C1)C1=NC=CC(CCCC)=N1 | C38H50N4O5 | CCCCCC(C)N(CCN1CC(C(C1C1=CC=C(OCOC)C=C1)C(O)=O)C1=CC=C2OC=CC2=C1)C1=NC=CC(CCCC)=N1 | null | (2R,3R,4S)-4-(1-benzofuran-5-yl)-1-{2-[(4-butylpyrimidin-2-yl)(heptan-2-yl)amino]ethyl}-2-[4-(methoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid | null | null | null |
InChI=1S/C14H17NO2/c1-3-9-14(16,11-15)12(2)17-10-13-7-5-4-6-8-13/h3-8,12,16H,1,9-10H2,2H3/t12-,14+/m0/s1 | BFFASHPEOWBSTF-GXTWGEPZSA-N | C[C@H](OCC1=CC=CC=C1)[C@@](O)(CC=C)C#N | C14H17NO2 | CC(OCC1=CC=CC=C1)C(O)(CC=C)C#N | null | (2R)-2-[(1S)-1-(benzyloxy)ethyl]-2-hydroxypent-4-enenitrile | null | null | null |
InChI=1S/C22H15F15IN5/c1-3-10(23)16-41-17(39)43-18(42-16)40-6(2)7-4-8(19(28,29)12(24)14(26)21(32,33)34)11(38)9(5-7)20(30,31)13(25)15(27)22(35,36)37/h4-6,10H,3H2,1-2H3,(H3,39,40,41,42,43) | BFFCBCUCWWDLTB-UHFFFAOYSA-N | CCC(F)C1=NC(NC(C)C2=CC(=C(I)C(=C2)C(F)(F)C(F)=C(F)C(F)(F)F)C(F)(F)C(F)=C(F)C(F)(F)F)=NC(N)=N1 | C22H15F15IN5 | null | null | N2-{1-[3,5-bis(1,1,2,3,4,4,4-heptafluorobut-2-en-1-yl)-4-iodophenyl]ethyl}-6-(1-fluoropropyl)-1,3,5-triazine-2,4-diamine | null | null | null |
InChI=1S/C19H16FNO4/c1-3-24-21-18(19(22)23-2)12-8-6-10-16-14(12)11-17(25-16)13-7-4-5-9-15(13)20/h4-11H,3H2,1-2H3/b21-18- | BFFCERXQJBOABQ-UZYVYHOESA-N | CCO\N=C(/C(=O)OC)C1=C2C=C(OC2=CC=C1)C1=C(F)C=CC=C1 | C19H16FNO4 | null | null | methyl (2Z)-2-(ethoxyimino)-2-[2-(2-fluorophenyl)-1-benzofuran-4-yl]acetate | null | null | null |
InChI=1S/C28H45F3OS/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24(32)25(33-28(29,30)31)16-27(19,5)23(20)13-14-26(21,22)4/h17-23,25H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,25-,26-,27+/m1/s1 | BFFCWUIGAQHFAV-ZCBMJONGSA-N | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)SC(F)(F)F)C)C | C28H45F3OS | CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CC(C(=O)C4)SC(F)(F)F)C)C | (2R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2-(trifluoromethylsulfanyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one | (1R,3aS,3bR,5aS,8R,9aS,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-8-[(trifluoromethyl)sulfanyl]-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one | null | null | null |
InChI=1S/C25H27FN6O2.2ClH/c1-25(2,33)21-4-3-5-22(30-21)32-15-20(26)19-14-28-24(31-23(19)32)29-16-6-8-17(9-7-16)34-18-10-12-27-13-11-18;;/h3-9,14-15,18,27,33H,10-13H2,1-2H3,(H,28,29,31);2*1H | BFFKKWWXWLDXQD-UHFFFAOYSA-N | CC(C)(O)C1=NC(=CC=C1)N1C=C(F)C2=CN=C(NC3=CC=C(OC4CCNCC4)C=C3)N=C12.Cl.Cl | C25H29Cl2FN6O2 | null | null | 2-[6-(5-fluoro-2-{[4-(piperidin-4-yloxy)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridin-2-yl]propan-2-ol dihydrochloride | null | null | null |
InChI=1S/C35H40ClF3N4O6/c1-2-42(29-22-10-6-3-7-19(22)17-24(29)44)15-16-43-30(32(46)40-20-8-4-5-9-20)34-14-13-26(48-34)27(28(34)33(43)47)31(45)41-21-11-12-25(23(36)18-21)49-35(37,38)39/h3,6-7,10-12,18,20,24,26-30,44H,2,4-5,8-9,13-17H2,1H3,(H,40,46)(H,41,45)/t24-,26?,27?,28?,29-,30?,34?/m0/s1 | BFFKSSCSOQWZNM-LXKBKIJNSA-N | [H]C12CCC3(O1)C(N(CCN(CC)[C@@H]1[C@@H](O)CC4=CC=CC=C14)C(=O)C3([H])C2C(=O)NC1=CC(Cl)=C(OC(F)(F)F)C=C1)C(=O)NC1CCCC1 | C35H40ClF3N4O6 | [H]C12CCC3(O1)C(N(CCN(CC)C1C(O)CC4=CC=CC=C14)C(=O)C3([H])C2C(=O)NC1=CC(Cl)=C(OC(F)(F)F)C=C1)C(=O)NC1CCCC1 | null | N6-[3-chloro-4-(trifluoromethoxy)phenyl]-N2-cyclopentyl-3-(2-{ethyl[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}ethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0¹,⁵]decane-2,6-dicarboxamide | null | null | null |
InChI=1S/C18H16Cl2F3N3O5/c1-3-7-26-17(29)13(14(15(20)25-26)30-12(27)4-2)16(28)24-10-8-9(19)5-6-11(10)31-18(21,22)23/h5-6,8H,3-4,7H2,1-2H3,(H,24,28) | BFFMIYBIOPLWHQ-UHFFFAOYSA-N | CCCN1N=C(Cl)C(OC(=O)CC)=C(C(=O)NC2=C(OC(F)(F)F)C=CC(Cl)=C2)C1=O | C18H16Cl2F3N3O5 | null | null | 3-chloro-5-{[5-chloro-2-(trifluoromethoxy)phenyl]carbamoyl}-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl propanoate | null | null | null |
InChI=1S/C13H19N3O3/c1-18-8-7-16-10-6-4-3-5-9(10)15-11(12(16)14)13(17)19-2/h6H,3-5,7-8,14H2,1-2H3 | BFFQIVVOXNGKDT-UHFFFAOYSA-N | COCCN1C(N)=C(N=C2CCCC=C12)C(=O)OC | C13H19N3O3 | COCCN1C2=CCCCC2=NC(=C1N)C(=O)OC | methyl 3-amino-4-(2-methoxyethyl)-7,8-dihydro-6H-quinoxaline-2-carboxylate | methyl 3-amino-4-(2-methoxyethyl)-4,6,7,8-tetrahydroquinoxaline-2-carboxylate | {"alternativeParents":["CHEMONTID:0001694","CHEMONTID:0003890","CHEMONTID:0003416","CHEMONTID:0003626","CHEMONTID:0001673","CHEMONTID:0003633","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0002449"],"directParent":"CHEMONTID:0000060","... | null | null |
InChI=1S/C23H12Cl2F6N4O2/c24-15-10-12(11-16(25)20(15)35-18(7-9-33-35)37-23(29,30)31)13-4-1-2-6-17(13)34-21(36)19-14(22(26,27)28)5-3-8-32-19/h1-11H,(H,34,36) | BFFSWIZLTUCNPW-UHFFFAOYSA-N | FC(F)(F)OC1=CC=NN1C1=C(Cl)C=C(C=C1Cl)C1=C(NC(=O)C2=C(C=CC=N2)C(F)(F)F)C=CC=C1 | C23H12Cl2F6N4O2 | null | null | N-{3',5'-dichloro-4'-[5-(trifluoromethoxy)-1H-pyrazol-1-yl]-[1,1'-biphenyl]-2-yl}-3-(trifluoromethyl)pyridine-2-carboxamide | null | null | null |
InChI=1S/C17H17BN2O6/c1-11(21)19-16(12-5-7-15(8-6-12)20(25)26)10-17(22)13-3-2-4-14(9-13)18(23)24/h2-9,16,23-24H,10H2,1H3,(H,19,21) | BFFVLLKRFCHYDK-UHFFFAOYSA-N | CC(=O)NC(CC(=O)C1=CC(=CC=C1)B(O)O)C1=CC=C(C=C1)[N](=O)=O | C17H17BN2O6 | CC(=O)NC(CC(=O)C1=CC(=CC=C1)B(O)O)C1=CC=C(C=C1)N(=O)=O | null | {3-[3-acetamido-3-(4-nitrophenyl)propanoyl]phenyl}boronic acid | null | null | null |
InChI=1S/C19H18Cl2O5/c1-4-25-19(22)18(11-23-2)26-17-9-12(5-7-16(17)21)14-10-13(24-3)6-8-15(14)20/h5-11H,4H2,1-3H3/b18-11- | BFFYDLRVPAAWEL-WQRHYEAKSA-N | CCOC(=O)C(\OC1=C(Cl)C=CC(=C1)C1=CC(OC)=CC=C1Cl)=C\OC | C19H18Cl2O5 | null | null | ethyl (2Z)-2-({2',4-dichloro-5'-methoxy-[1,1'-biphenyl]-3-yl}oxy)-3-methoxyprop-2-enoate | null | null | null |
InChI=1S/C25H21Cl2F3N6O3S/c1-35-11-40-15-8-13(27)19(18(20(15)35)23(38)32-16-10-24(16)5-3-6-24)33-22(37)14-9-17(39-25(28,29)30)34-36(14)21-12(26)4-2-7-31-21/h2,4,7-9,16H,3,5-6,10-11H2,1H3,(H,32,38)(H,33,37) | BFGDITYBJTZYIH-UHFFFAOYSA-N | CN1CSC2=CC(Cl)=C(NC(=O)C3=CC(OC(F)(F)F)=NN3C3=C(Cl)C=CC=N3)C(C(=O)NC3CC33CCC3)=C12 | C25H21Cl2F3N6O3S | null | null | 6-chloro-5-[1-(3-chloropyridin-2-yl)-3-(trifluoromethoxy)-1H-pyrazole-5-amido]-3-methyl-N-{spiro[2.3]hexan-1-yl}-2,3-dihydro-1,3-benzothiazole-4-carboxamide | null | null | null |
InChI=1S/C20H25F8NO2S2/c1-5-29(6-2)17(32)18(12(3)4,11-13-9-14(21)16(23)15(22)10-13)33(30,31)8-7-19(24,25)20(26,27)28/h9-10,12H,5-8,11H2,1-4H3 | BFGHRNMMNXZQDH-UHFFFAOYSA-N | CCN(CC)C(=S)C(CC1=CC(F)=C(F)C(F)=C1)(C(C)C)[S](=O)(=O)CCC(F)(F)C(F)(F)F | C20H25F8NO2S2 | null | null | N,N-diethyl-3-methyl-2-(3,3,4,4,4-pentafluorobutanesulfonyl)-2-[(3,4,5-trifluorophenyl)methyl]butanethioamide | null | null | null |
InChI=1S/C21H20ClF2NO2/c1-2-3-21(26)27-9-8-19(15-10-17(23)12-18(24)11-15)20(13-25)14-4-6-16(22)7-5-14/h4-7,10-12,19-20H,2-3,8-9H2,1H3/t19-,20+/m1/s1 | BFGISMMQUUFLAD-UXHICEINSA-N | CCCC(=O)OCC[C@@H]([C@@H](C#N)C1=CC=C(Cl)C=C1)C1=CC(F)=CC(F)=C1 | C21H20ClF2NO2 | null | null | (3S,4R)-4-(4-chlorophenyl)-4-cyano-3-(3,5-difluorophenyl)butyl butanoate | null | null | null |
InChI=1S/C24H31F2NO3/c1-5-8-24(4,22(25)26)15-12-18(28)20-16-11-14(21-27-9-10-29-21)6-7-17(16)23(2,3)30-19(20)13-15/h9-10,12-14,16-17,22,28H,5-8,11H2,1-4H3/t14-,16-,17-,24?/m1/s1 | BFGMFCXQTRIJAM-DMOCCJGYSA-N | [H][C@@]12C[C@@H](CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(CCC)C(F)F)C1=NC=CO1 | C24H31F2NO3 | null | null | (6aR,9R,10aR)-3-(1,1-difluoro-2-methylpentan-2-yl)-6,6-dimethyl-9-(1,3-oxazol-2-yl)-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromen-1-ol | null | null | null |
InChI=1S/C8H16/c1-4-6-8(3)7-5-2/h4,8H,1,5-7H2,2-3H3/t8-/m1/s1 | BFGOGLKYJXQPJZ-MRVPVSSYSA-N | CCC[C@H](C)CC=C | C8H16 | CCCC(C)CC=C | (4S)-4-methylhept-1-ene | (4S)-4-methylhept-1-ene | {"alternativeParents":["CHEMONTID:0002501"],"directParent":"CHEMONTID:0004476","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0004476","substituents":["Unsaturated aliphatic hydrocarbon","Olefin","Alkene","Acyclic olefin","Aliphatic acyclic ... | {"ca":1,"gb":1} | null |
InChI=1S/C23H18ClF3N4O3/c1-22(2)12-31(11-18-29-30-20(34-18)13-3-6-15(24)7-4-13)21(32)19(22)33-16-8-5-14(10-28)17(9-16)23(25,26)27/h3-9,19H,11-12H2,1-2H3 | BFGSRJJBAJQWSM-UHFFFAOYSA-N | CC1(CN(C(=O)C1OC2=CC(=C(C=C2)C#N)C(F)(F)F)CC3=NN=C(O3)C4=CC=C(C=C4)Cl)C | C23H18ClF3N4O3 | CC1(CN(C(=O)C1OC2=CC(=C(C=C2)C#N)C(F)(F)F)CC3=NN=C(O3)C4=CC=C(C=C4)Cl)C | 4-[1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile | 4-[(1-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy]-2-(trifluoromethyl)benzonitrile | null | {"us":2} | null |
InChI=1S/C23H19BrF6N4O2/c1-3-31-21(36)17-12(2)9-13(23(28,29)30)10-14(17)20(35)33-16-6-8-34(11-22(25,26)27)19(16)18-15(24)5-4-7-32-18/h4-10H,3,11H2,1-2H3,(H,31,36)(H,33,35) | BFGYCSAACKGGHN-UHFFFAOYSA-N | CCNC(=O)C1=C(C=C(C=C1C)C(F)(F)F)C(=O)NC1=C(N(CC(F)(F)F)C=C1)C1=C(Br)C=CC=N1 | C23H19BrF6N4O2 | null | null | N1-[2-(3-bromopyridin-2-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrrol-3-yl]-N2-ethyl-3-methyl-5-(trifluoromethyl)benzene-1,2-dicarboxamide | null | null | null |
InChI=1S/C14H14N6/c15-8-10-3-1-4-11(7-10)13-14-16-17-18-20(14)9-12-5-2-6-19(12)13/h1,3-4,7,12-13H,2,5-6,9H2/t12-,13-/m0/s1 | BFHJFKQVNVVOMJ-STQMWFEESA-N | [H][C@@]12CCCN1[C@H](C1=NN=NN1C2)C1=CC(=CC=C1)C#N | C14H14N6 | null | null | 3-[(2S,9S)-1,4,5,6,7-pentaazatricyclo[7.3.0.0³,⁷]dodeca-3,5-dien-2-yl]benzonitrile | null | null | null |
InChI=1S/C26H25FN2O5S/c1-33-24-15-18(11-13-28-24)16-29(23-12-14-35(31,32)17-23)26(30)25(34-2)21-5-3-19(4-6-21)20-7-9-22(27)10-8-20/h3-15,23,25H,16-17H2,1-2H3 | BFHJWWAWOYRSJB-UHFFFAOYSA-N | COC(C(=O)N(CC1=CC=NC(OC)=C1)C1C[S](=O)(=O)C=C1)C1=CC=C(C=C1)C1=CC=C(F)C=C1 | C26H25FN2O5S | COC(C(=O)N(CC1=CC=NC(OC)=C1)C1CS(=O)(=O)C=C1)C1=CC=C(C=C1)C1=CC=C(F)C=C1 | null | N-(1,1-dioxo-2,3-dihydro-1λ⁶-thiophen-3-yl)-2-{4'-fluoro-[1,1'-biphenyl]-4-yl}-2-methoxy-N-[(2-methoxypyridin-4-yl)methyl]acetamide | null | null | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.