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/C17H12F3NOS/c18-17(19,20)14-16(22-11-12-7-3-1-4-8-12)23-15(21-14)13-9-5-2-6-10-13/h1-10H,11H2 | AMVBVOYFZLULOU-UHFFFAOYSA-N | FC(F)(F)C1=C(OCC2=CC=CC=C2)SC(=N1)C1=CC=CC=C1 | C17H12F3NOS | null | null | 5-(benzyloxy)-2-phenyl-4-(trifluoromethyl)-1,3-thiazole | null | null | null |
InChI=1S/C48H56N10O5/c1-31-26-38(12-13-41(31)57-19-16-42(59)53-46(57)60)55-17-14-33(15-18-55)30-54-20-22-56(23-21-54)37-10-8-36(9-11-37)51-45-50-28-35-7-6-34(27-40(35)52-45)39-29-49-44-43(32(39)2)58(24-25-62-44)47(61)63-48(3,4)5/h6-13,26-29,33H,14-25,30H2,1-5H3,(H,50,51,52)(H,53,59,60) | AMVCISUWNVHKDN-UHFFFAOYSA-N | CC1=C(C=CC(=C1)N1CCC(CN2CCN(CC2)C2=CC=C(NC3=NC4=C(C=CC(=C4)C4=CN=C5OCCN(C(=O)OC(C)(C)C)C5=C4C)C=N3)C=C2)CC1)N1CCC(=O)NC1=O | C48H56N10O5 | CC1=C(C=CC(=C1)N1CCC(CN2CCN(CC2)C2=CC=C(NC3=NC4=C(C=CC(=C4)C4=CN=C5OCCN(C(=O)OC(C)(C)C)C5=C4C)C=N3)C=C2)CC1)N1CCC(=O)NC1=O | null | tert-butyl 7-[2-({4-[4-({1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl}methyl)piperazin-1-yl]phenyl}amino)quinazolin-7-yl]-8-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-1-carboxylate | null | null | null |
InChI=1S/C17H13NO/c1-12(19)17-14-9-5-6-10-16(14)18-11-15(17)13-7-3-2-4-8-13/h2-11H,1H3 | AMVCMYSIEQDPTR-UHFFFAOYSA-N | CC(=O)C1=C(C=NC2=CC=CC=C21)C3=CC=CC=C3 | C17H13NO | CC(=O)C1=C(C=NC2=CC=CC=C21)C3=CC=CC=C3 | 1-(3-phenylquinolin-4-yl)ethanone | 1-(3-phenylquinolin-4-yl)ethan-1-one | null | null | null |
InChI=1S/C24H12F5N7O2/c25-23(26)38-19-7-9-33-36(19)18-10-13(11-30)20(34-17(18)12-31)14-4-1-2-6-16(14)35-22(37)21-15(24(27,28)29)5-3-8-32-21/h1-10,23H,(H,35,37) | AMVDVSMAJNQPRH-UHFFFAOYSA-N | FC(F)OC1=CC=NN1C1=CC(C#N)=C(N=C1C#N)C1=C(NC(=O)C2=C(C=CC=N2)C(F)(F)F)C=CC=C1 | C24H12F5N7O2 | null | null | N-(2-{3,6-dicyano-5-[5-(difluoromethoxy)-1H-pyrazol-1-yl]pyridin-2-yl}phenyl)-3-(trifluoromethyl)pyridine-2-carboxamide | null | null | null |
InChI=1S/C15H16ClN/c1-11(2)15(13-4-3-9-17-10-13)12-5-7-14(16)8-6-12/h3-11,15H,1-2H3 | AMVKPONIWHQGLW-UHFFFAOYSA-N | CC(C)C(C1=CC=C(C=C1)Cl)C2=CN=CC=C2 | C15H16ClN | CC(C)C(C1=CC=C(C=C1)Cl)C2=CN=CC=C2 | 3-[1-(4-chlorophenyl)-2-methylpropyl]pyridine | 3-[1-(4-chlorophenyl)-2-methylpropyl]pyridine | {"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0000089","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002811","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ... | {"ca":1,"de":1,"gb":1,"us":1} | null |
InChI=1S/C6H8O3S.4CO.Fe/c1-3-10-6(2,4-7)9-5-8;4*1-2;/h3H2,1-2H3;;;;;/q-2;;;;;+2 | AMVKYQSEQALHKG-UHFFFAOYSA-N | CCSC1(C)O[C-](=O)[Fe++](C#[O])(C#[O])(C#[O])(C#[O])[C-]1=O | C10H8FeO7S | null | null | 5-(ethylsulfanyl)-3,3,3,3-tetrakis(hydroxymethyl)-5-methyl-2,4-dioxo-1-oxa-3-ferracyclopentane-3,3-bis(ylium)-2,4-diuide | null | null | null |
InChI=1S/C23H20N3.2C9H8N3.Ir/c1-23(2,3)14-15-10-11-19-17(13-15)21-16(7-6-12-24-21)22-25-18-8-4-5-9-20(18)26(19)22;2*1-11-5-6-12(8-11)9-3-2-4-10-7-9;/h4-6,8-13H,14H2,1-3H3;2*2,4-7H,1H3;/q-1;2*-3;+7 | AMVNPJKPLHBQHO-UHFFFAOYSA-N | CN1C=CN2C3=CN=CC=[C-]3[Ir+7]34(=[C--]5N(C)C=CN5C5=CN=CC=[C-]35)([C-]3=CC=NC5=C3C3=[N]4C4=CC=CC=C4N3C3=CC=C(CC(C)(C)C)C=C53)=[C--]12 |c:2,7,9,16,22,30,32,35,40,42,t:5,20,24,28,38,47,49,56,(6.14,6.72,;6.14,5.39,;4.81,4.62,;4.81,3.08,;7.47,3.08,;9.86,2.31,;9.86,.77,;11.2,,;12.53,.77,;12.53,2.31,;11.2,3.08,;8.8,8.85,;4.87,... | C41H36IrN9 | null | null | 12-(2,2-dimethylpropyl)-5',5''-dimethyl-1λ⁵-spiro[1λ⁵,8,16-triaza-22-iridahexacyclo[17.2.1.0²,⁷.0⁸,²¹.0⁹,¹⁴.0¹⁵,²⁰]docosane-22,7':5,7''-bis([2,5,11]triaza-[7]iridatricyclo[6.4.0.0²,⁶]dodecane]-1(21),1'(12'),1''(12''),2,3',3'',4,6,6'(22),6''(22),8',8'',9,10',10'',11,13,15(20),16,18-icosaene-22,22,22,22,22,22,22-heptakis... | null | null | null |
InChI=1S/C23H16F2N4O4/c1-28-11-16(14-6-7-26-21(14)22(28)31)15-9-13(29-20(30)10-27-23(29)32)3-5-18(15)33-19-4-2-12(24)8-17(19)25/h2-9,11,26H,10H2,1H3,(H,27,32) | AMVQGCALMKJCHS-UHFFFAOYSA-N | CN1C=C(C2=C(C1=O)NC=C2)C3=C(C=CC(=C3)N4C(=O)CNC4=O)OC5=C(C=C(C=C5)F)F | C23H16F2N4O4 | CN1C=C(C2=C(C1=O)NC=C2)C3=C(C=CC(=C3)N4C(=O)CNC4=O)OC5=C(C=C(C=C5)F)F | 3-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]imidazolidine-2,4-dione | 3-[4-(2,4-difluorophenoxy)-3-{6-methyl-7-oxo-1H,6H,7H-pyrrolo[2,3-c]pyridin-4-yl}phenyl]imidazolidine-2,4-dione | null | null | null |
InChI=1S/C20H30O/c1-11-8-12(2)10-18(9-11)20(21)19-16(6)14(4)13(3)15(5)17(19)7/h11-12,18H,8-10H2,1-7H3/t11-,12-/m0/s1 | AMVSJOYJSAAEPO-XXCBQWOASA-N | C[C@H]1C[C@H](C)CC(C1)C(=O)C1=C(C)C(C)=C(C)C(C)=C1C | C20H30O | null | null | [(3S,5S)-3,5-dimethylcyclohexyl](2,3,4,5,6-pentamethylphenyl)methanone | null | null | null |
InChI=1S/3C25H31N2O.Ir/c3*1-15(2)19-9-8-10-20(16(3)4)21(19)27-22(26-23-24(27)28-23)17-11-13-18(14-12-17)25(5,6)7;/h3*8-11,13-16,23-24H,1-7H3;/q3*-1;+3 | AMVWPBYICSPNTJ-UHFFFAOYSA-N | CC(C)C1=CC=CC(C(C)C)=C1N1C2OC2[N]2=C1C1=CC=C(C=[C-]1[Ir+3]2123[C-]4=CC(=CC=C4C4=[N]1C1OC1N4C1=C(C=CC=C1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C.CC(C)C1=CC=CC(C(C)C)=C1N1C4OC4[N]2=C1C1=CC=C(C=[C-]31)C(C)(C)C | C75H93IrN6O3 | null | null | null | null | null | null |
InChI=1S/C18H13Br3FN3O/c1-2-3-25-9-13(18(26)11-4-12(22)8-23-7-11)17(24-25)10-5-14(19)16(21)15(20)6-10/h4-9H,2-3H2,1H3 | AMWAMISHEYLNRO-UHFFFAOYSA-N | CCCN1C=C(C(=O)C2=CN=CC(F)=C2)C(=N1)C1=CC(Br)=C(Br)C(Br)=C1 | C18H13Br3FN3O | null | null | 3-fluoro-5-[1-propyl-3-(3,4,5-tribromophenyl)-1H-pyrazole-4-carbonyl]pyridine | null | null | null |
InChI=1S/C19H14F7N5O5S2/c1-3-38(35,36)13-4-5-14(30-9-11(7-27-30)31(33)34)28-16(13)29-8-10(2)12(6-15(29)32)37-19(25,26)17(20,21)18(22,23)24/h4-9H,3H2,1-2H3 | AMWCFOXEBPXYOX-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C(C=C1)N1C=C(C=N1)[N](=O)=O)N1C=C(C)C(SC(F)(F)C(F)(F)C(F)(F)F)=CC1=O | C19H14F7N5O5S2 | null | null | 3'-(ethanesulfonyl)-4-[(1,1,2,2,3,3,3-heptafluoropropyl)sulfanyl]-5-methyl-6'-(4-nitro-1H-pyrazol-1-yl)-2H-[1,2'-bipyridin]-2-one | null | null | null |
InChI=1S/C25H31FINS2/c1-4-6-15-24(19(3)10-5-2)30-25(28-23-14-8-7-13-22(23)26)16-17-29-21-12-9-11-20(27)18-21/h7-9,11-14,16-19,24H,4-6,10,15H2,1-3H3/b17-16+,28-25? | AMWJSUSCTPUKHK-GOAGLACISA-N | CCCCC(SC(\C=C\SC1=CC(I)=CC=C1)=NC1=C(F)C=CC=C1)C(C)CCC | C25H31FINS2 | null | null | (2E)-N-(2-fluorophenyl)-3-[(3-iodophenyl)sulfanyl]-1-[(4-methylnonan-5-yl)sulfanyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C26H28N8O5S/c1-15-12-16(2)34(28-15)29-24(35)31-10-8-17(9-11-31)23-27-19(14-40-23)18-13-22(39-30-18)32-20-6-4-5-7-21(20)33(25(32)36)26(37)38-3/h4-7,12,14,17,22H,8-11,13H2,1-3H3,(H,29,35) | AMWMJZWYNDAXQC-UHFFFAOYSA-N | COC(=O)N1C(=O)N(C2CC(=NO2)C2=CSC(=N2)C2CCN(CC2)C(=O)NN2N=C(C)C=C2C)C2=CC=CC=C12 | C26H28N8O5S | null | null | methyl 3-[3-(2-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)carbamoyl]piperidin-4-yl}-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-1-carboxylate | null | null | null |
InChI=1S/C24H25F2N5O/c1-16(2)31-23(10-11-28-31)19-6-4-18(5-7-19)17(3)24(32,13-30-15-27-14-29-30)21-9-8-20(25)12-22(21)26/h4-12,14-17,32H,13H2,1-3H3/t17-,24+/m0/s1 | AMWOAYAPTSLMHW-BXKMTCNYSA-N | CC(C)N1N=CC=C1C1=CC=C(C=C1)[C@H](C)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1 | C24H25F2N5O | CC(C)N1N=CC=C1C1=CC=C(C=C1)C(C)C(O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1 | null | (2R,3S)-2-(2,4-difluorophenyl)-3-{4-[1-(propan-2-yl)-1H-pyrazol-5-yl]phenyl}-1-(1H-1,2,4-triazol-1-yl)butan-2-ol | null | null | null |
InChI=1S/C42H71N11O13S2/c1-9-23(6)34(42(65)66)53-41(64)33(22(4)5)52-40(63)30(19-54)51-38(61)27(11-13-68-8)48-39(62)29(16-32(56)57)50-37(60)26(10-12-67-7)47-31(55)18-45-36(59)28(15-24-17-44-20-46-24)49-35(58)25(43)14-21(2)3/h17,20-23,25-30,33-34,54H,9-16,18-19,43H2,1-8H3,(H,44,46)(H,45,59)(H,47,55)(H,48,62)(H,49,58)(H,5... | AMWORXISNGPRFB-YSXWDWGVSA-N | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(O)=O | C42H71N11O13S2 | null | null | (2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]acetamido}-4-(methylsulfanyl)butanamido]-3-carboxypropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-3-methylbutanamido]-3-methylpentanoic acid | null | null | null |
InChI=1S/C32H50O3/c1-19(2)23-18-22(34)17-21-11-15-31(7)24(28(21)23)9-10-26-30(6)14-13-27(35-20(3)33)29(4,5)25(30)12-16-32(26,31)8/h17,19,23-28H,9-16,18H2,1-8H3/t23-,24+,25-,26+,27-,28+,30-,31+,32+/m0/s1 | AMWPIFIMRBFWQX-FLCAFHNFSA-N | [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CCC1=CC(=O)C[C@@H](C(C)C)[C@]21[H] | C32H50O3 | null | null | (3S,4aR,6aR,6bR,12S,12aR,12bR,14aR,14bR)-4,4,6a,6b,14b-pentamethyl-10-oxo-12-(propan-2-yl)-1,2,3,4,4a,5,6,6a,6b,7,8,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl acetate | null | null | null |
InChI=1S/C22H23NO8/c1-5-13-11-21(18(26)29-3,19(27)30-4)12-22(13,20(28)31-6-2)23-15-10-8-7-9-14(15)16(24)17(23)25/h5,7-10,13H,1,6,11-12H2,2-4H3/t13-,22-/m1/s1 | AMWSHLOOAPKLSH-MCMMXHMISA-N | CCOC(=O)[C@]1(CC(C[C@H]1C=C)(C(=O)OC)C(=O)OC)N1C(=O)C(=O)C2=CC=CC=C12 | C22H23NO8 | null | null | 3-ethyl 1,1-dimethyl (3R,4S)-3-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)-4-ethenylcyclopentane-1,1,3-tricarboxylate | null | null | null |
InChI=1S/C22H28FN5/c1-5-7-14-8-11-16(13(3)4)17(12-14)19(15-9-10-15)25-22-27-20(18(23)6-2)26-21(24)28-22/h7-8,11-13,15,18-19H,1,6,9-10H2,2-4H3,(H3,24,25,26,27,28) | AMWWHPZQWSUZFN-UHFFFAOYSA-N | CCC(F)C1=NC(NC(C2CC2)C2=C(C=CC(C=C=C)=C2)C(C)C)=NC(N)=N1 | C22H28FN5 | CCC(F)C1=NC(NC(C2CC2)C2=C(C=CC(C=C=C)=C2)C(C)C)=NC(N)=N1 | null | N2-{cyclopropyl[5-(propa-1,2-dien-1-yl)-2-(propan-2-yl)phenyl]methyl}-6-(1-fluoropropyl)-1,3,5-triazine-2,4-diamine | null | null | null |
InChI=1S/C14H12F4IN3O3/c1-23-12(22-24-6-2-5-19)9-7-8(3-4-10(9)15)11-20-13(25-21-11)14(16,17)18/h3-4,7H,2,5-6H2,1H3 | AMWYYHRJZSOHQP-UHFFFAOYSA-N | COC(=NOCCCI)C1=C(F)C=CC(=C1)C1=NOC(=N1)C(F)(F)F | C14H12F4IN3O3 | null | null | methyl 2-fluoro-N-(3-iodopropoxy)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzene-1-carboximidate | null | null | null |
InChI=1S/C21H19BrF2N2O/c1-4-18-19(15-9-7-14(23)10-12(15)3)20(26(5-2)25-18)21(27)16-8-6-13(22)11-17(16)24/h4,6-11,21,27H,1,5H2,2-3H3 | AMXAENRCYWINKT-UHFFFAOYSA-N | CCN1N=C(C=C)C(=C1C(O)C1=C(F)C=C(Br)C=C1)C1=C(C)C=C(F)C=C1 | C21H19BrF2N2O | null | null | (4-bromo-2-fluorophenyl)[3-ethenyl-1-ethyl-4-(4-fluoro-2-methylphenyl)-1H-pyrazol-5-yl]methanol | null | null | null |
InChI=1S/C22H28F2N4O3/c1-15-8-10-21(30,11-9-15)22(23,24)20(29)28-13-3-5-17(28)19-26-18(31-27-19)7-6-16-4-2-12-25-14-16/h2,4,12,14-15,17,30H,3,5-11,13H2,1H3/t15-,17-,21-/m0/s1 | AMXGMKULJDJVHO-WJPUGNRLSA-N | C[C@H]1CC[C@](O)(CC1)C(F)(F)C(=O)N1CCC[C@H]1C1=NOC(CCC2=CN=CC=C2)=N1 | C22H28F2N4O3 | null | null | 2,2-difluoro-1-[(2S)-2-{5-[2-(pyridin-3-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyrrolidin-1-yl]-2-[(1r,4r)-1-hydroxy-4-methylcyclohexyl]ethan-1-one | null | null | null |
InChI=1S/C35H63N15O13/c1-16(36)26(56)45-20(8-5-11-42-35(39)40)29(59)44-17(2)27(57)48-22(15-52)33(63)50-12-6-9-23(50)31(61)47-21(14-51)30(60)49-25(18(3)53)32(62)46-19(7-4-10-41-34(37)38)28(58)43-13-24(54)55/h16-23,25,51-53H,4-15,36H2,1-3H3,(H,43,58)(H,44,59)(H,45,56)(H,46,62)(H,47,61)(H,48,57)(H,49,60)(H,54,55)(H4,37,38... | AMXGZGJAZILKPI-RINJQUNASA-N | C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O | C35H63N15O13 | null | null | 2-[(2S)-2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-5-carbamimidamidopentanamido]propanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]acetic acid | null | null | null |
InChI=1S/C21H22F2O6/c1-9-6-10(2)12(11(7-9)28-19(22)23)13-16(24)14-15(17(13)25)20(3)8-21(18(14)29-20)26-4-5-27-21/h6-7,14-15,18-19,24H,4-5,8H2,1-3H3 | AMXMNPMUEYKTPV-UHFFFAOYSA-N | CC1=CC(OC(F)F)=C(C2=C(O)C3C4OC(C)(CC44OCCO4)C3C2=O)C(C)=C1 | C21H22F2O6 | CC1=CC(OC(F)F)=C(C2=C(O)C3C4OC(C)(CC44OCCO4)C3C2=O)C(C)=C1 | null | 4'-[2-(difluoromethoxy)-4,6-dimethylphenyl]-5'-hydroxy-1'-methyl-10'-oxaspiro[1,3-dioxolane-2,8'-tricyclo[5.2.1.0²,⁶]decan]-4'-en-3'-one | null | null | null |
InChI=1S/C34H52OSi2/c1-23(2)36(24(3)4,25(5)6)19-15-29-21-31-32(34(14)18-17-33(31,13)35-34)22-30(29)16-20-37(26(7)8,27(9)10)28(11)12/h17-18,21-28H,1-14H3 | AMXNDQXFPAZISI-UHFFFAOYSA-N | CC(C)[Si](C#CC1=C(C=C2C(=C1)C1(C)OC2(C)C=C1)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C | C34H52OSi2 | null | null | [2-(1,8-dimethyl-5-{2-[tris(propan-2-yl)silyl]ethynyl}-11-oxatricyclo[6.2.1.0²,⁷]undeca-2,4,6,9-tetraen-4-yl)ethynyl]tris(propan-2-yl)silane | null | null | null |
InChI=1S/C46H31NS/c1-45(2)37-19-9-10-20-38(37)46(35-17-7-3-13-29(35)30-14-4-8-18-36(30)46)39-26-23-28(27-40(39)45)47-41-21-11-5-15-31(41)33-24-25-34-32-16-6-12-22-42(32)48-44(34)43(33)47/h3-27H,1-2H3 | AMXNKIZJVAWDJR-UHFFFAOYSA-N | CC1(C)C2=CC=CC=C2C2(C3=CC=CC=C3C3=CC=CC=C23)C2=CC=C(C=C12)N1C2=CC=CC=C2C2=C1C1=C(C=C2)C2=CC=CC=C2S1 | C46H31NS | null | null | 20-{10,10-dimethyl-10H-spiro[anthracene-9,9'-fluoren]-3-yl}-3-thia-20-azapentacyclo[11.7.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene | null | null | null |
InChI=1S/C14H16O4/c1-2-17-14(16)13-10(6-8-12(13)15)5-7-11-4-3-9-18-11/h3-5,7,9-10,13H,2,6,8H2,1H3/b7-5+/t10-,13+/m1/s1 | AMXPRVNOFSZLDC-YRDLTJJXSA-N | CCOC(=O)[C@H]1[C@@H](CCC1=O)\C=C\C1=CC=CO1 | C14H16O4 | null | null | ethyl (1S,2S)-2-[(E)-2-(furan-2-yl)ethenyl]-5-oxocyclopentane-1-carboxylate | null | null | null |
InChI=1S/C25H26F2O6/c1-4-15-17(11(2)23(32-15)12-5-7-14(8-6-12)31-25(26)27)19-21(28)18-16-9-13(10-30-3)24(33-16)20(18)22(19)29/h5-8,13,16,18,20,24-25,29H,4,9-10H2,1-3H3 | AMXSDIGEHPJRJM-UHFFFAOYSA-N | CCC1=C(C(C)=C(O1)C1=CC=C(OC(F)F)C=C1)C1=C(O)C2C3OC(CC3COC)C2C1=O | C25H26F2O6 | null | null | 4-{5-[4-(difluoromethoxy)phenyl]-2-ethyl-4-methylfuran-3-yl}-5-hydroxy-8-(methoxymethyl)-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one | null | null | null |
InChI=1S/C23H20FN5O/c1-15-9-17(11-26-22(15)18-7-8-25-16(2)10-18)12-27-23(30)29-14-19(13-28-29)20-5-3-4-6-21(20)24/h3-11,13-14H,12H2,1-2H3,(H,27,30) | AMXUPUSRRQBOLT-UHFFFAOYSA-N | CC1=CC(=CN=C1C2=CC(=NC=C2)C)CNC(=O)N3C=C(C=N3)C4=CC=CC=C4F | C23H20FN5O | CC1=CC(=CN=C1C2=CC(=NC=C2)C)CNC(=O)N3C=C(C=N3)C4=CC=CC=C4F | 4-(2-fluorophenyl)-N-[[5-methyl-6-(2-methylpyridin-4-yl)pyridin-3-yl]methyl]pyrazole-1-carboxamide | N-({2',3-dimethyl-[2,4'-bipyridin]-5-yl}methyl)-4-(2-fluorophenyl)-1H-pyrazole-1-carboxamide | null | null | null |
InChI=1S/C30H26F4N6O3/c31-19-10-11-24-22(16-19)35-29(43)40(24)20-12-14-38(15-13-20)28(42)37-26-27(41)39(17-30(32,33)34)23-9-5-4-8-21(23)25(36-26)18-6-2-1-3-7-18/h1-11,16,20,26H,12-15,17H2,(H,35,43)(H,37,42)/t26-/m0/s1 | AMXWEDUPIXIKBU-SANMLTNESA-N | C1CN(CCC1N2C3=C(C=C(C=C3)F)NC2=O)C(=O)N[C@H]4C(=O)N(C5=CC=CC=C5C(=N4)C6=CC=CC=C6)CC(F)(F)F | C30H26F4N6O3 | C1CN(CCC1N2C3=C(C=C(C=C3)F)NC2=O)C(=O)NC4C(=O)N(C5=CC=CC=C5C(=N4)C6=CC=CC=C6)CC(F)(F)F | 4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide | 4-(5-fluoro-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide | {"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0002312","CHEMONTID:0000294","CHEMONTID:0001031","CHEMONTID:0002279","CHEMONTID:0002311","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0000160","CHEMONTID:0001673","CHEMONTID:0004139","CHEMONTID:0003633","CHEMONTID:0001831","CHEMONTID:000394... | null | null |
InChI=1S/C20H20F3N7O2S/c1-11-5-4-6-16(30-19(31)29(3)27-28-30)14(11)9-32-18(20(21,22)23)25-24-12(2)15-10-33-26-17(15)13-7-8-13/h4-6,10,13H,7-9H2,1-3H3 | AMXWOZMLFUOKNI-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC(=NN=C(C)C2=CSN=C2C2CC2)C(F)(F)F)C(C)=CC=C1 | C20H20F3N7O2S | null | null | [2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[1-(3-cyclopropyl-1,2-thiazol-4-yl)ethylidene]-2,2,2-trifluoroethanehydrazonate | null | null | null |
InChI=1S/C13H17NO3/c1-10(17-13(15)14-2)7-8-11-5-4-6-12(9-11)16-3/h4-10H,1-3H3,(H,14,15) | AMXXSCIDFYNVGK-UHFFFAOYSA-N | CNC(=O)OC(C)C=CC1=CC(OC)=CC=C1 | C13H17NO3 | null | null | 4-(3-methoxyphenyl)but-3-en-2-yl N-methylcarbamate | null | null | null |
InChI=1S/C25H23N5/c1-17-8-10-23-20(12-17)14-28-16-29(23)25(21-13-18(2)9-11-24(21)28)30-15-22(26-27-30)19-6-4-3-5-7-19/h3-13,15,25H,14,16H2,1-2H3/t25-/m1/s1 | AMXZOYMPWIAHNS-RUZDIDTESA-N | CC1=CC=C2N3CN(CC2=C1)C1=CC=C(C)C=C1[C@H]3N1C=C(N=N1)C1=CC=CC=C1 | C25H23N5 | null | null | (8R)-5,13-dimethyl-8-(4-phenyl-1H-1,2,3-triazol-1-yl)-1,9-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4,6,10,12,14-hexaene | null | null | null |
InChI=1S/C25H22N2O3S/c1-30-24(29)27-19-10-6-5-9-18(19)25-20(27)13-11-16-12-14-22(28)26(23(16)25)15-21(25)31-17-7-3-2-4-8-17/h2-10,12-14,16,21,23H,11,15H2,1H3/t16-,21-,23+,25+/m1/s1 | AMYBUBQCZBNDTI-CGAKAAFGSA-N | [H][C@@]12N3C[C@@H](SC4=CC=CC=C4)[C@]11C(=CC[C@]2([H])C=CC3=O)N(C(=O)OC)C2=CC=CC=C12 | C25H22N2O3S | [H]C12N3CC(SC4=CC=CC=C4)C11C(=CCC2([H])C=CC3=O)N(C(=O)OC)C2=CC=CC=C12 | null | methyl (1S,12R,18S,19S)-15-oxo-18-(phenylsulfanyl)-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaene-8-carboxylate | null | null | null |
InChI=1S/C31H20O/c1-32-31-29-23(16-14-21-12-10-19-6-2-4-8-25(19)27(21)29)18-24-17-15-22-13-11-20-7-3-5-9-26(20)28(22)30(24)31/h2-18H,1H3 | AMYGILFKLOGLBI-UHFFFAOYSA-N | COC1=C2C(C=CC3=C2C2=CC=CC=C2C=C3)=CC2=CC=C3C=CC4=CC=CC=C4C3=C12 | C31H20O | null | null | 2-methoxyheptacyclo[16.12.0.0³,¹⁶.0⁴,¹³.0⁵,¹⁰.0²¹,³⁰.0²⁴,²⁹]triaconta-1,3,5,7,9,11,13,15,17,19,21(30),22,24,26,28-pentadecaene | null | null | null |
InChI=1S/C21H21N3O/c1-3-25-19-13-14(2)22-21(24-19)18-12-11-16-9-6-8-15-7-4-5-10-17(15)20(16)23-18/h4-5,7,10-13H,3,6,8-9H2,1-2H3 | AMYJQXWAHBVLHE-UHFFFAOYSA-N | CCOC1=NC(=NC(C)=C1)C1=CC=C2CCCC3=CC=CC=C3C2=N1 | C21H21N3O | null | null | 4-(4-ethoxy-6-methylpyrimidin-2-yl)-3-azatricyclo[9.4.0.0²,⁷]pentadeca-1(15),2,4,6,11,13-hexaene | null | null | null |
InChI=1S/C18H11FN4O/c1-23-14-9-5-3-7-12(14)18(17(23)24)15(10-20)21-22-16(18)11-6-2-4-8-13(11)19/h2-9H,1H3 | AMYRAPGQZNTSOA-UHFFFAOYSA-N | CN1C(=O)C2(C(=NN=C2C2=C(F)C=CC=C2)C#N)C2=CC=CC=C12 | C18H11FN4O | null | null | 3'-(2-fluorophenyl)-1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyrazole]-5'-carbonitrile | null | null | null |
InChI=1S/C25H24ClNO3/c1-5-14-10-13(2)11-16(26)18(14)19-22(28)20-21(23(19)29)25(4)15(12-24(20,3)30-25)17-8-6-7-9-27-17/h5-11,15,20-21,29H,1,12H2,2-4H3 | AMYRCAWZVPDNRL-UHFFFAOYSA-N | CC1=CC(C=C)=C(C2=C(O)C3C(C2=O)C2(C)CC(C4=CC=CC=N4)C3(C)O2)C(Cl)=C1 | C25H24ClNO3 | null | null | 4-(2-chloro-6-ethenyl-4-methylphenyl)-5-hydroxy-1,7-dimethyl-8-(pyridin-2-yl)-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one | null | null | null |
InChI=1S/C13H15NO3S/c1-18-9-12(15)14-11(8-17-13(14)16)7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m1/s1 | AMYUGYJDLIMDLM-LLVKDONJSA-N | CSCC(=O)N1[C@@H](COC1=O)CC2=CC=CC=C2 | C13H15NO3S | CSCC(=O)N1C(COC1=O)CC2=CC=CC=C2 | (4R)-4-benzyl-3-(2-methylsulfanylacetyl)-1,3-oxazolidin-2-one | (4R)-4-benzyl-3-[2-(methylsulfanyl)acetyl]-1,3-oxazolidin-2-one | {"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0003033","CHEMONTID:0001162","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0003862","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000196","intermediateNodes":[],"kingdom":"CHEMONT... | null | null |
InChI=1S/C21H13F4N5O3S/c1-29-21(31)30(28-27-29)16-4-2-3-12(9-26)14(16)10-32-17-6-5-11(7-15(17)22)13-8-18(33-20(24)25)34-19(13)23/h2-8,20H,10H2,1H3 | AMYVKNSCRFCUKP-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(F)C=C(C=C2)C2=C(F)SC(OC(F)F)=C2)C(=CC=C1)C#N | C21H13F4N5O3S | null | null | 2-({4-[5-(difluoromethoxy)-2-fluorothiophen-3-yl]-2-fluorophenoxy}methyl)-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile | null | null | null |
InChI=1S/C27H33N13O2/c1-36(22(41)15-37-9-2-3-10-37)17-6-11-38(12-7-17)39-13-8-19-23(26-31-34-35-32-26)33-40(24(19)27(39)42)18-4-5-21-20(14-18)25(28)30-16-29-21/h4-5,14,16-17H,2-3,6-13,15H2,1H3,(H2,28,29,30)(H,31,32,34,35) | AMYYYNKCMCFLRD-UHFFFAOYSA-N | CN(C1CCN(CC1)N1CCC2=C(N(N=C2C2=NN=NN2)C2=CC3=C(C=C2)N=CN=C3N)C1=O)C(=O)CN1CCCC1 | C27H33N13O2 | null | null | N-{1-[1-(4-aminoquinazolin-6-yl)-7-oxo-3-(1H-1,2,3,4-tetrazol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]piperidin-4-yl}-N-methyl-2-(pyrrolidin-1-yl)acetamide | null | null | null |
InChI=1S/C18H21Cl3N2O5S/c1-4-23-17(25)12(10-22-23)14(24)11-6-7-13(18(19,20)21)16(29(26)5-2)15(11)28-9-8-27-3/h6-7,10,25H,4-5,8-9H2,1-3H3 | AMZATDNBQFHDKE-UHFFFAOYSA-N | CCN1N=CC(C(=O)C2=CC=C(C(=C2OCCOC)[S](=O)CC)C(Cl)(Cl)Cl)=C1O | C18H21Cl3N2O5S | null | null | 4-[3-(ethanesulfinyl)-2-(2-methoxyethoxy)-4-(trichloromethyl)benzoyl]-1-ethyl-1H-pyrazol-5-ol | null | null | null |
InChI=1S/C31H40N4O6/c1-2-19-35-28(37)26(15-9-10-18-32-30(39)41-22-24-11-5-3-6-12-24)33-29(38)31(35)16-20-34(21-17-31)27(36)23-40-25-13-7-4-8-14-25/h3-8,11-14,26H,2,9-10,15-23H2,1H3,(H,32,39)(H,33,38)/t26-/m0/s1 | AMZBVOVFUBNCPM-SANMLTNESA-N | CCCN1C(=O)[C@H](CCCCNC(=O)OCC2=CC=CC=C2)NC(=O)C11CCN(CC1)C(=O)COC1=CC=CC=C1 | C31H40N4O6 | CCCN1C(=O)C(CCCCNC(=O)OCC2=CC=CC=C2)NC(=O)C11CCN(CC1)C(=O)COC1=CC=CC=C1 | benzyl N-[4-[(3S)-2,5-dioxo-9-(2-phenoxyacetyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate | benzyl N-{4-[(3S)-2,5-dioxo-9-(2-phenoxyacetyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl}carbamate | {"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0001097","CHEMONTID:0000335","CHEMONTID:0003684","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0003357","CHEMONTID:0001664","CHEMONTID:0001162","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:000394... | {"no":2,"us":1} | null |
InChI=1S/C6H13IO2/c1-5(8)4-9-6(2)3-7/h5-6,8H,3-4H2,1-2H3 | AMZDDMLDCGHPPY-UHFFFAOYSA-N | CC(O)COC(C)CI | C6H13IO2 | CC(O)COC(C)CI | null | 1-[(1-iodopropan-2-yl)oxy]propan-2-ol | null | null | null |
InChI=1S/C18H12BrF6N5O/c19-15-14(26-3-4-27-15)18(31)28-2-1-8-5-10(21)12(6-9(8)20)30-13(17(24)25)7-11(29-30)16(22)23/h3-7,16-17H,1-2H2,(H,28,31) | AMZDIQVUDBPFQA-UHFFFAOYSA-N | FC(F)C1=NN(C(=C1)C(F)F)C1=C(F)C=C(CCNC(=O)C2=NC=CN=C2Br)C(F)=C1 | C18H12BrF6N5O | FC(F)C1=NN(C(=C1)C(F)F)C1=C(F)C=C(CCNC(=O)C2=NC=CN=C2Br)C(F)=C1 | null | N-(2-{4-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]-2,5-difluorophenyl}ethyl)-3-bromopyrazine-2-carboxamide | null | null | null |
InChI=1S/C48H83N19O12/c1-7-26(6)37(67-38(70)29(49)20-68)45(77)64-33(15-25(4)5)41(73)60-30(10-8-12-56-47(50)51)39(71)62-32(14-24(2)3)42(74)66-36(21-69)44(76)61-31(11-9-13-57-48(52)53)40(72)63-34(16-27-18-54-22-58-27)43(75)65-35(46(78)79)17-28-19-55-23-59-28/h18-19,22-26,29-37,68-69H,7-17,20-21,49H2,1-6H3,(H,54,58)(H,55,... | AMZDZNNVQOFZNX-DAHMAOPXSA-N | CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O | C48H83N19O12 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(1H-imidazol-5-yl)propanoic acid | null | null | null |
InChI=1S/C19H16N2O4/c22-17(20-11-13-6-2-1-3-7-13)12-21-18(23)15-10-14-8-4-5-9-16(14)25-19(15)24/h1-10H,11-12H2,(H,20,22)(H,21,23) | AMZGUVKSLNTLLD-UHFFFAOYSA-N | O=C(CNC(=O)C1=CC2=CC=CC=C2OC1=O)NCC1=CC=CC=C1 | C19H16N2O4 | C1=CC=C(C=C1)CNC(=O)CNC(=O)C2=CC3=CC=CC=C3OC2=O | N-[2-(benzylamino)-2-oxoethyl]-2-oxochromene-3-carboxamide | N-benzyl-2-[(2-oxo-2H-chromen-3-yl)formamido]acetamide | {"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0000145","CHEMONTID:0003410","CHEMONTID:0000481","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001189","... | null | null |
InChI=1S/C22H19Cl2FN2O2/c1-13(2)22(28)29-9-8-16(21-18(23)4-3-5-19(21)24)17(12-27)14-6-7-20(25)15(10-14)11-26/h3-7,10,13,16-17H,8-9H2,1-2H3/t16-,17+/m0/s1 | AMZJCBGOXKSUBK-DLBZAZTESA-N | CC(C)C(=O)OCC[C@@H]([C@H](C#N)C1=CC(C#N)=C(F)C=C1)C1=C(Cl)C=CC=C1Cl | C22H19Cl2FN2O2 | null | null | (3S,4S)-4-cyano-4-(3-cyano-4-fluorophenyl)-3-(2,6-dichlorophenyl)butyl 2-methylpropanoate | null | null | null |
InChI=1S/C18H14ClF3N2O2/c1-10(25)26-6-5-11(12-3-2-4-16(20)18(12)22)13(7-23)14-8-24-9-15(19)17(14)21/h2-4,8-9,11,13H,5-6H2,1H3/t11-,13-/m0/s1 | AMZKXMIRWUVTPH-AAEUAGOBSA-N | CC(=O)OCC[C@H]([C@H](C#N)C1=CN=CC(Cl)=C1F)C1=C(F)C(F)=CC=C1 | C18H14ClF3N2O2 | null | null | (3R,4S)-4-(5-chloro-4-fluoropyridin-3-yl)-4-cyano-3-(2,3-difluorophenyl)butyl acetate | null | null | null |
InChI=1S/C17H16INO/c1-4-13-11-12(2)9-10-16(13)19(3)17(20)14-7-5-6-8-15(14)18/h4-11H,1H2,2-3H3 | AMZPJZVYFHYDGI-UHFFFAOYSA-N | CN(C(=O)C1=C(I)C=CC=C1)C1=C(C=C)C=C(C)C=C1 | C17H16INO | CC1=CC(=C(C=C1)N(C)C(=O)C2=CC=CC=C2I)C=C | N-(2-ethenyl-4-methylphenyl)-2-iodo-N-methylbenzamide | N-(2-ethenyl-4-methylphenyl)-2-iodo-N-methylbenzamide | null | null | null |
InChI=1S/C55H38N2O2/c1-55(2)49-27-23-39(31-47(49)46-29-35-13-9-10-14-36(35)30-50(46)55)57(41-21-25-44-43-19-11-12-20-51(43)58-53(44)33-41)42-22-26-45-48-32-40(24-28-52(48)59-54(45)34-42)56(37-15-5-3-6-16-37)38-17-7-4-8-18-38/h3-34H,1-2H3 | AMZSQXKNVALDTD-UHFFFAOYSA-N | CC1(C)C2=CC=C(C=C2C2=CC3=CC=CC=C3C=C12)N(C1=CC=C2C(OC3=CC=CC=C23)=C1)C1=CC=C2C(OC3=CC=C(C=C23)N(C2=CC=CC=C2)C2=CC=CC=C2)=C1 | C55H38N2O2 | CC1(C)C2=CC=C(C=C2C2=CC3=CC=CC=C3C=C12)N(C1=CC=C2C(OC3=CC=CC=C23)=C1)C1=CC=C2C(OC3=CC=C(C=C23)N(C2=CC=CC=C2)C2=CC=CC=C2)=C1 | null | N11-{11,11-dimethyl-11H-benzo[b]fluoren-3-yl}-N11-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-N4,N4-diphenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene-4,11-diamine | null | null | null |
InChI=1S/C24H20BrClF2N6O2/c1-5-15-7-6-8-19(34-24(35)32(4)30-31-34)17(15)12-36-20-9-13(2)16(10-18(20)26)23-22(25)14(3)33(29-23)11-21(27)28/h1,6-10,21H,11-12H2,2-4H3 | AMZWFGAVZBULNT-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C3=NN(CC(F)F)C(C)=C3Br)C(C)=C2)C(=CC=C1)C#C | C24H20BrClF2N6O2 | null | null | 1-[2-({4-[4-bromo-1-(2,2-difluoroethyl)-5-methyl-1H-pyrazol-3-yl]-2-chloro-5-methylphenoxy}methyl)-3-ethynylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C12H8F3N3O2.K/c13-12(14,15)7-2-1-3-8(4-7)18-10-9(11(19)20)5-16-6-17-10;/h1-6H,(H,19,20)(H,16,17,18); | AMZWPWWKVQGHIS-UHFFFAOYSA-N | [K].OC(=O)C1=CN=CN=C1NC1=CC(=CC=C1)C(F)(F)F | C12H8F3KN3O2 | null | null | 4-{[3-(trifluoromethyl)phenyl]amino}pyrimidine-5-carboxylic acid potassium | null | null | null |
InChI=1S/C19H13F4N5O3/c20-12-8-24-17(26-10-3-1-2-9(6-10)15(29)19(21,22)23)28-16(12)25-11-4-5-14-13(7-11)27-18(30)31-14/h1-8,15,29H,(H,27,30)(H2,24,25,26,28) | AMZYLALHMDFBBI-UHFFFAOYSA-N | OC(C1=CC=CC(NC2=NC=C(F)C(NC3=CC=C4OC(=O)NC4=C3)=N2)=C1)C(F)(F)F | C19H13F4N5O3 | C1=CC(=CC(=C1)NC2=NC=C(C(=N2)NC3=CC4=C(C=C3)OC(=O)N4)F)C(C(F)(F)F)O | 5-[[5-fluoro-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one | 5-[(5-fluoro-2-{[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]amino}pyrimidin-4-yl)amino]-2,3-dihydro-1,3-benzoxazol-2-one | {"alternativeParents":["CHEMONTID:0000284","CHEMONTID:0001262","CHEMONTID:0001893","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0000083","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0002609","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003073","CHEMONTID:0003940","CHEMONTID:000151... | {"ep":1,"us":6,"wo":1} | null |
InChI=1S/C21H22F3N5O4/c1-4-13-6-5-7-17(29-21(30)28(2)26-27-29)16(13)12-32-25-20(31-3)14-8-10-15(11-9-14)33-19(24)18(22)23/h5-11,18-19H,4,12H2,1-3H3 | AMZYYBKUZJYTEK-UHFFFAOYSA-N | CCC1=CC=CC(N2N=NN(C)C2=O)=C1CON=C(OC)C1=CC=C(OC(F)C(F)F)C=C1 | C21H22F3N5O4 | null | null | methyl N-{[2-ethyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-4-(1,2,2-trifluoroethoxy)benzene-1-carboximidate | null | null | null |
InChI=1S/C10H12O4/c1-8-3-4-10(14-6(8)11)7(12)13-5-9(8,10)2/h3-5H2,1-2H3/t8-,9-,10+/m0/s1 | AMZZQKSTCFRQLL-LPEHRKFASA-N | C[C@]12CC[C@@]3(OC1=O)C(=O)OC[C@@]23C | C10H12O4 | null | null | (1S,5R,6R)-5,6-dimethyl-3,8-dioxatricyclo[4.2.2.0¹,⁵]decane-2,7-dione | null | null | null |
InChI=1S/C13H22O/c1-5-8-12(3,10-14)13(4)9-6-7-11(13)2/h5,14H,1-2,6-10H2,3-4H3/t12?,13-/m0/s1 | ANADJSLQHCPZPD-ABLWVSNPSA-N | CC(CO)(CC=C)[C@@]1(C)CCCC1=C | C13H22O | null | null | 2-methyl-2-[(1S)-1-methyl-2-methylidenecyclopentyl]pent-4-en-1-ol | null | null | null |
InChI=1S/C17H19F3N6OS/c1-2-3-6-23-25-14(9-26-11-21-10-24-26)16-22-8-13(28-16)5-4-12-7-15(12)27-17(18,19)20/h8,10-12,15,23H,2-3,6-7,9H2,1H3 | ANAGAHYXJPSUNI-UHFFFAOYSA-N | CCCCNN=C(CN1C=NC=N1)C1=NC=C(S1)C#CC1CC1OC(F)(F)F | C17H19F3N6OS | null | null | 1-[2-(2-butylhydrazin-1-ylidene)-2-(5-{2-[2-(trifluoromethoxy)cyclopropyl]ethynyl}-1,3-thiazol-2-yl)ethyl]-1H-1,2,4-triazole | null | null | null |
InChI=1S/C20H16BClN4O4/c22-13-3-4-15-17(5-6-23-18(15)8-13)24-25-20(11-1-2-11)16-9-14(26(28)29)7-12-10-30-21(27)19(12)16/h3-9,11,27H,1-2,10H2,(H,23,24) | ANAGQGCGHZZXMP-UHFFFAOYSA-N | OB1OCC2=CC(=CC(C(=NNC3=CC=NC4=C3C=CC(Cl)=C4)C3CC3)=C12)[N](=O)=O | C20H16BClN4O4 | OB1OCC2=CC(=CC(C(=NNC3=CC=NC4=C3C=CC(Cl)=C4)C3CC3)=C12)N(=O)=O | null | 7-{[2-(7-chloroquinolin-4-yl)hydrazin-1-ylidene](cyclopropyl)methyl}-5-nitro-1,3-dihydro-2,1-benzoxaborol-1-ol | null | null | null |
InChI=1S/C20H13F2N5O2/c21-18(22)15-8-24-20(25-9-15)29-17-14(12-28)6-7-23-19(17)27-11-16(10-26-27)13-4-2-1-3-5-13/h1-12,18H | ANAHUUOPYIUTBT-UHFFFAOYSA-N | FC(F)C1=CN=C(OC2=C(N=CC=C2C=O)N2C=C(C=N2)C2=CC=CC=C2)N=C1 | C20H13F2N5O2 | null | null | 3-{[5-(difluoromethyl)pyrimidin-2-yl]oxy}-2-(4-phenyl-1H-pyrazol-1-yl)pyridine-4-carbaldehyde | null | null | null |
InChI=1S/C26H28Si.2Cl.Zr/c1-17-18(2)20(4)26(19(17)3)27(5,6)23-15-22-13-10-14-24(25(22)16-23)21-11-8-7-9-12-21;;;/h7-16H,1-6H3;;;/q-2;2*-1;+4 | ANAIFDSFISZQPO-UHFFFAOYSA-N | [Zr+4]123456789([C-]%10([CH]1=[C]21[C]3(C(C2=CC=CC=C2)=CC=C1)=[CH]4%10)[Si]([C-]51[C]6(C)=[C]7(C)[C]8(C)=[C]91C)(C)C)([Cl-])[Cl-] |c:11,13,15,17,t:9,(4.17,7.89,;6.98,4.32,;4.07,5.68,;1.39,3.96,;2.7,3.16,;2.67,1.62,;3.33,1.24,;3.33,.41,;4.04,,;4.76,.41,;4.76,1.24,;4.04,1.65,;1.31,.88,;,1.68,;.03,3.22,;5.25,3.16,;9.68,8.... | C26H28Cl2SiZr | [Zr+4]123456789([C-]%10([CH]1=[C]21[C]3(C(C2=CC=CC=C2)=CC=C1)=[CH]4%10)[Si]([C-]51[C]6(C)=[C]7(C)[C]8(C)=[C]91C)(C)C)([Cl-])[Cl-] | null | null | null | null | null |
InChI=1S/C26H28N4O4S/c1-4-32-23-8-6-7-22(30-26(31)29(3)27-28-30)20(23)15-34-19-13-11-18(12-14-19)25-24(33-5-2)21(16-35-25)17-9-10-17/h6-8,11-14,16-17H,4-5,9-10,15H2,1-3H3 | ANANJTZEGMJPQR-UHFFFAOYSA-N | CCOC1=C(SC=C1C1CC1)C1=CC=C(OCC2=C(C=CC=C2OCC)N2N=NN(C)C2=O)C=C1 | C26H28N4O4S | CCOC1=C(SC=C1C1CC1)C1=CC=C(OCC2=C(C=CC=C2OCC)N2N=NN(C)C2=O)C=C1 | null | 1-(2-{[4-(4-cyclopropyl-3-ethoxythiophen-2-yl)phenoxy]methyl}-3-ethoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C15H9F7N4S/c16-8-1-5-6(4-27-10(5)2-9(8)17)11(12(18)19)25-14-24-3-7(13(23)26-14)15(20,21)22/h1-4,11-12H,(H3,23,24,25,26) | ANAPBMQGPATGNM-UHFFFAOYSA-N | NC1=NC(NC(C(F)F)C2=CSC3=CC(F)=C(F)C=C23)=NC=C1C(F)(F)F | C15H9F7N4S | null | null | N2-[1-(5,6-difluoro-1-benzothiophen-3-yl)-2,2-difluoroethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine | null | null | null |
InChI=1S/C21H19ClF2N6O2S/c1-4-12-6-5-7-16(30-21(31)29(3)27-28-30)15(12)10-32-20-14(19(23)24)8-13(9-25-20)17-18(22)33-11(2)26-17/h5-9,19H,4,10H2,1-3H3 | ANAPQBSCFQDTAL-UHFFFAOYSA-N | CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=N1)C1=C(Cl)SC(C)=N1)C(F)F | C21H19ClF2N6O2S | null | null | 1-[2-({[5-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-(difluoromethyl)pyridin-2-yl]oxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C20H24F2N4O3/c1-20(2)28-18-11(17(27)10-4-5-12(21)13(22)6-10)7-14(19(18)29-20)26(3)16-8-15(23)24-9-25-16/h4-6,8-9,11,14,17-19,27H,7H2,1-3H3,(H2,23,24,25)/t11-,14-,17?,18-,19+/m1/s1 | ANAPSIUDDYXMGI-WDBGUNNPSA-N | CC1(O[C@@H]2[C@H](C[C@H]([C@@H]2O1)N(C)C3=NC=NC(=C3)N)C(C4=CC(=C(C=C4)F)F)O)C | C20H24F2N4O3 | CC1(OC2C(CC(C2O1)N(C)C3=NC=NC(=C3)N)C(C4=CC(=C(C=C4)F)F)O)C | [(3aS,4R,6R,6aR)-4-[(6-aminopyrimidin-4-yl)-methylamino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methanol | [(3aR,4R,6R,6aS)-6-[(6-aminopyrimidin-4-yl)(methyl)amino]-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-yl](3,4-difluorophenyl)methanol | null | null | null |
InChI=1S/C11H13BrO/c1-9(6-7-13)8-10-4-2-3-5-11(10)12/h2-6,13H,7-8H2,1H3/b9-6+ | ANASULDDOJIYCU-RMKNXTFCSA-N | C\C(CC1=C(Br)C=CC=C1)=C/CO | C11H13BrO | null | null | (2E)-4-(2-bromophenyl)-3-methylbut-2-en-1-ol | null | null | null |
InChI=1S/C57H86N16O20/c1-4-5-8-36(56(92)93)65-44(80)23-62-49(85)39(25-74)70-54(90)40(26-75)69-47(83)30(3)64-55(91)43-10-7-20-73(43)45(81)24-63-48(84)35(9-6-19-61-57(59)60)66-52(88)41(27-76)71-51(87)38(22-32-13-17-34(79)18-14-32)68-53(89)42(28-77)72-50(86)37(67-46(82)29(2)58)21-31-11-15-33(78)16-12-31/h11-18,29-30,35-43... | ANAXCOORMSUOMU-SYRCZDJKSA-N | CCCC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)N)C(O)=O | C57H86N16O20 | null | null | (2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]acetyl}pyrrolidin-2-yl]formamido}propanamido]-3-hydroxypropanamido]-3-h... | null | null | null |
InChI=1S/C77H116N12O14/c1-47(2)40-56-71(97)88(19)65(49(5)6)68(94)81-64(52(9)90)76(102)87(18)61(44-55-36-28-22-29-37-55)74(100)86(17)62(75(101)89-38-30-23-31-39-89)45-63(91)78-50(7)69(95)85(16)60(41-48(3)4)73(99)82(13)51(8)70(96)83(14)58(42-53-32-24-20-25-33-53)67(93)80-57(46-103-77(10,11)12)72(98)84(15)59(66(92)79-56)4... | ANAXSAZVDVXGJC-INQJOLLGSA-N | C[C@@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@@H](CC(=O)N1)C(=O)N2CCCCC2)C)CC3=CC=CC=C3)C)[C@@H](C)O)C(C)C)C)CC(C)C)CC4=CC=CC=C4)C)COC(C)(C)C)CC5=CC=CC=C5)C)C)C)CC(C)C)C | C77H116N12O14 | CC1C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N(C(CC(=O)N1)C(=O)N2CCCCC2)C)CC3=CC=CC=C3)C)C(C)O)C(C)C)C)CC(C)C)CC4=CC=CC=C4)C)COC(C)(C)C)CC5=CC=CC=C5)C)C)C)CC(C)C)C | (3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-3,15,21-tribenzyl-6-[(1R)-1-hydroxyethyl]-1,4,10,16,22,24,25,28,30-nonamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-12,27-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undeco... | (3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-3,15,21-tribenzyl-18-[(tert-butoxy)methyl]-6-[(1R)-1-hydroxyethyl]-1,4,10,16,22,24,25,28,30-nonamethyl-12,27-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotetratriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone | null | null | null |
InChI=1S/C44H27N5S/c1-2-11-28(12-3-1)42-46-43(31-14-8-13-29(25-31)32-15-10-24-45-27-32)48-44(47-42)49-38-20-6-4-16-34(38)37-19-9-18-33(41(37)49)30-22-23-36-35-17-5-7-21-39(35)50-40(36)26-30/h1-27H | ANAYYPHMLDFABG-UHFFFAOYSA-N | S1C2=CC=CC=C2C2=CC=C(C=C12)C1=C2N(C3=CC=CC=C3C2=CC=C1)C1=NC(=NC(=N1)C1=CC(=CC=C1)C1=CN=CC=C1)C1=CC=CC=C1 | C44H27N5S | null | null | 9-{4-phenyl-6-[3-(pyridin-3-yl)phenyl]-1,3,5-triazin-2-yl}-1-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-9H-carbazole | null | null | null |
InChI=1S/C27H27F2N9O2/c28-17-12-20(29)23-21(13-17)35-27(36-23)34-18-4-2-16(3-5-18)22-19(14-38-24(22)25(30)32-15-33-38)26(39)31-6-1-7-37-8-10-40-11-9-37/h2-5,12-15H,1,6-11H2,(H,31,39)(H2,30,32,33)(H2,34,35,36) | ANBAEBVPDGVPIE-UHFFFAOYSA-N | C1COCCN1CCCNC(=O)C2=CN3C(=C2C4=CC=C(C=C4)NC5=NC6=C(N5)C=C(C=C6F)F)C(=NC=N3)N | C27H27F2N9O2 | C1COCCN1CCCNC(=O)C2=CN3C(=C2C4=CC=C(C=C4)NC5=NC6=C(N5)C=C(C=C6F)F)C(=NC=N3)N | 4-amino-5-[4-[(4,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]-N-(3-morpholin-4-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide | 4-amino-5-{4-[(5,7-difluoro-1H-1,3-benzodiazol-2-yl)amino]phenyl}-N-[3-(morpholin-4-yl)propyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide | {"alternativeParents":["CHEMONTID:0004418","CHEMONTID:0000294","CHEMONTID:0002556","CHEMONTID:0000284","CHEMONTID:0004107","CHEMONTID:0001225","CHEMONTID:0000392","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:000414... | {"ca":1,"cn":1,"jp":2,"us":2} | null |
InChI=1S/C20H20FN3O3/c1-12-3-4-14(5-15(12)8-22-10-25)19-13(2)9-24(23-19)16-6-17(21)20-18(7-16)26-11-27-20/h3-7,10,13H,8-9,11H2,1-2H3,(H,22,25) | ANBHYUUPSMTRMP-UHFFFAOYSA-N | CC1CN(N=C1C1=CC(CNC=O)=C(C)C=C1)C1=CC(F)=C2OCOC2=C1 | C20H20FN3O3 | null | null | N-({5-[1-(7-fluoro-2H-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1H-pyrazol-3-yl]-2-methylphenyl}methyl)formamide | null | null | null |
InChI=1S/C24H35N3O6/c1-14(2)18-22(30)32-9-7-24(5,6)8-10-33-23(31)19(15(3)4)27-21(29)17-11-16(12-25-13-17)20(28)26-18/h11-15,18-19H,7-10H2,1-6H3,(H,26,28)(H,27,29)/t18-,19-/m0/s1 | ANBNGKWCJUJKBM-OALUTQOASA-N | CC(C)[C@@H]1NC(=O)C2=CC(=CN=C2)C(=O)N[C@@H](C(C)C)C(=O)OCCC(C)(C)CCOC1=O | C24H35N3O6 | CC(C)C1NC(=O)C2=CC(=CN=C2)C(=O)NC(C(C)C)C(=O)OCCC(C)(C)CCOC1=O | null | (4S,14S)-9,9-dimethyl-4,14-bis(propan-2-yl)-6,12-dioxa-3,15,19-triazabicyclo[15.3.1]henicosa-1(21),17,19-triene-2,5,13,16-tetrone | null | null | null |
InChI=1S/C38H24N6O4/c45-37(47-43-35-12-6-4-10-33(35)39-41-43)31-22-30(23-32(24-31)38(46)48-44-36-13-7-5-11-34(36)40-42-44)29-20-18-28(19-21-29)27-16-14-26(15-17-27)25-8-2-1-3-9-25/h1-24H | ANBQTZNQARRZLM-UHFFFAOYSA-N | O=C(ON1N=NC2=CC=CC=C12)C1=CC(=CC(=C1)C(=O)ON1N=NC2=CC=CC=C12)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1 | C38H24N6O4 | O=C(ON1N=NC2=CC=CC=C12)C1=CC(=CC(=C1)C(=O)ON1N=NC2=CC=CC=C12)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1 | null | 3,5-bis(1H-1,2,3-benzotriazol-1-yl) 4'-{[1,1'-biphenyl]-4-yl}-[1,1'-biphenyl]-3,5-dicarboxylate | null | null | null |
InChI=1S/C21H18Cl2N2O4/c1-2-28-20(26)15-11-18(14-8-9-16(22)17(23)10-14)29-19(15)25-21(27)24-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H2,24,25,27) | ANBWQBBCLLIXRK-UHFFFAOYSA-N | CCOC(=O)C1=C(NC(=O)NCC2=CC=CC=C2)OC(=C1)C1=CC(Cl)=C(Cl)C=C1 | C21H18Cl2N2O4 | null | null | ethyl 2-[(benzylcarbamoyl)amino]-5-(3,4-dichlorophenyl)furan-3-carboxylate | null | null | null |
InChI=1S/C13H15Cl2N3O/c1-4-6-7-19-13-10(14)8-11(12(15)17-13)16-9-18(3)5-2/h8-9H,5,7H2,1-3H3 | ANBYQIXDVAVYRO-UHFFFAOYSA-N | CCN(C)C=NC1=C(Cl)N=C(OCC#CC)C(Cl)=C1 | C13H15Cl2N3O | null | null | N'-[6-(but-2-yn-1-yloxy)-2,5-dichloropyridin-3-yl]-N-ethyl-N-methylmethanimidamide | null | null | null |
InChI=1S/C20H19BrClN7O3/c1-4-31-19-17(14(22)9-16(21)23-19)28-10-12(2)18(24-28)32-11-13-7-5-6-8-15(13)29-20(30)27(3)25-26-29/h5-10H,4,11H2,1-3H3 | ANCBPZLICVEXMH-UHFFFAOYSA-N | CCOC1=C(N2C=C(C)C(OCC3=C(C=CC=C3)N3N=NN(C)C3=O)=N2)C(Cl)=CC(Br)=N1 | C20H19BrClN7O3 | null | null | 1-[2-({[1-(6-bromo-4-chloro-2-ethoxypyridin-3-yl)-4-methyl-1H-pyrazol-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C45H79N13O15/c1-7-24(6)37(50)44(71)55-26(11-14-32(47)59)38(65)51-21-35(62)52-25(10-8-9-17-46)39(66)56-29(18-22(2)3)42(69)53-27(12-15-33(48)60)40(67)57-30(19-23(4)5)43(70)54-28(13-16-34(49)61)41(68)58-31(45(72)73)20-36(63)64/h22-31,37H,7-21,46,50H2,1-6H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,51,65)(H,52,62)(H,53,69)... | ANCDAKNEYDTYQC-KTNSGBEPSA-N | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O | C45H79N13O15 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-4-carbamoylbutanamido]acetamido}hexanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-4-carbamoylbutanamido]butanedioic acid | null | null | null |
InChI=1S/C21H19F3O3/c1-3-20(26)18(13(2)14-9-5-4-6-10-14)17(19(25)27-20)15-11-7-8-12-16(15)21(22,23)24/h4-13,26H,3H2,1-2H3 | ANCDIQBMJCYFKT-UHFFFAOYSA-N | CCC1(O)OC(=O)C(=C1C(C)C1=CC=CC=C1)C1=C(C=CC=C1)C(F)(F)F | C21H19F3O3 | null | null | 5-ethyl-5-hydroxy-4-(1-phenylethyl)-3-[2-(trifluoromethyl)phenyl]-2,5-dihydrofuran-2-one | null | null | null |
InChI=1S/2C32H33N2.C12H12BN8.Ir/c2*1-7-32(8-2)26-19-33-30-23-17-13-12-16-22(23)27-25(21-14-10-9-11-15-21)18-24(20(3)4)28(31(32,5)6)29(27)34(26)30;1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;/h2*9-16,18-20H,7-8H2,1-6H3;1-12H;/q3*-1;+3/i2*5D3,6D3;; | ANCGPYWJQZDLKH-JKWFGUNVSA-N | [2H]C([2H])([2H])C1(C2=C3N4C(=C[N]5=C4C4=C(C=CC=[C-]4[Ir+3]5456[C-]7=CC=CC8=C7C7=[N]4C=C4N7C7=C(C(=CC(C9=CC=CC=C9)=C87)C(C)C)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C4(CC)CC)C3=C(C=C2C(C)C)C2=CC=CC=C2)C1(CC)CC)C([2H])([2H])[2H].C1=C[N-](N=C1)[B+3]([N-]1C=CC=N1)([N-]1C=CC=[N]51)[N-]1C=CC=[N]61 | C76H78BIrN12 | null | null | null | null | null | null |
InChI=1S/C15H13Cl5N2S/c1-5(2)6(3)7(4)8-9(14(19)22-21-13(8)18)12-10(16)11(17)15(20)23-12/h6-7H,1H2,2-4H3 | ANCHAHBDTSVMIK-UHFFFAOYSA-N | CC(C(C)C1=C(Cl)N=NC(Cl)=C1C1=C(Cl)C(Cl)=C(Cl)S1)C(C)=C | C15H13Cl5N2S | null | null | 3,6-dichloro-4-(3,4-dimethylpent-4-en-2-yl)-5-(3,4,5-trichlorothiophen-2-yl)pyridazine | null | null | null |
InChI=1S/C37H61N11O17S/c1-15(2)28(47-30(57)17(38)14-66)35(62)43-18(5-8-23(39)50)31(58)41-12-25(52)42-19(7-10-26(53)54)33(60)48-29(16(3)4)36(63)44-20(6-9-24(40)51)32(59)45-21(11-27(55)56)34(61)46-22(13-49)37(64)65/h15-22,28-29,49,66H,5-14,38H2,1-4H3,(H2,39,50)(H2,40,51)(H,41,58)(H,42,52)(H,43,62)(H,44,63)(H,45,59)(H,46,... | ANCLIHRCFFAOQV-QMHRVPCLSA-N | CC(C)[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O | C37H61N11O17S | null | null | (4S)-4-{2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]acetamido}-4-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-2-carboxy-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}-2-methylpropyl]carbamoyl}butanoic acid | null | null | null |
InChI=1S/C36H37N5O6/c1-9-22-21(6)34-36(41(44)45)35-23(10-2)18(3)28(39-35)15-26-19(4)24(11-13-32(42)46-7)30(37-26)17-31-25(12-14-33(43)47-8)20(5)27(38-31)16-29(22)40-34/h9-10,15-17,38-39H,1-2,11-14H2,3-8H3/b26-15-,27-16-,28-15?,29-16?,30-17?,31-17-,36-34+,36-35? | ANCNJPVVVQIQCG-OOOKCEQOSA-N | COC(=O)CCC1=C(C)/C2=C/C3=N/C(/C(C)=C3C=C)=C(\C3=C(C=C)C(C)=C(N3)/C=C3\N=C(\C=C\1/N\2)C(CCC(=O)OC)=C3C)[N](=O)=O | C36H37N5O6 | null | null | methyl 3-[9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-12-nitro-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoate | null | null | null |
InChI=1S/C15H13ClN2O3/c1-21-15(20)11-8-17-13(10-4-2-3-5-12(10)16)18(14(11)19)9-6-7-9/h2-5,8-9H,6-7H2,1H3 | ANCNOIBAGOJWMD-UHFFFAOYSA-N | COC(=O)C1=CN=C(N(C2CC2)C1=O)C1=C(Cl)C=CC=C1 | C15H13ClN2O3 | null | null | methyl 2-(2-chlorophenyl)-1-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxylate | null | null | null |
InChI=1S/C13H9N3O/c14-7-10-6-13(8-15,12(16)17)11(10)9-4-2-1-3-5-9/h1-6,11H,(H2,16,17) | ANCNPBCRVDEAFU-UHFFFAOYSA-N | C1=CC=C(C=C1)C2C(=CC2(C#N)C(=O)N)C#N | C13H9N3O | C1=CC=C(C=C1)C2C(=CC2(C#N)C(=O)N)C#N | 1,3-dicyano-4-phenylcyclobut-2-ene-1-carboxamide | 1,3-dicyano-4-phenylcyclobut-2-ene-1-carboxamide | {"alternativeParents":["CHEMONTID:0001662","CHEMONTID:0000362","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituents":["Monocyclic benzene moiety","Primar... | null | null |
InChI=1S/C25H32O2/c1-16(2)20-15-22-21(24(3,4)11-12-25(22,5)6)14-19(20)13-17-7-9-18(10-8-17)23(26)27/h7-10,14-16H,11-13H2,1-6H3,(H,26,27) | ANCOGSKLRSHZPY-UHFFFAOYSA-N | CC(C)C1=C(CC2=CC=C(C=C2)C(O)=O)C=C2C(=C1)C(C)(C)CCC2(C)C | C25H32O2 | null | null | 4-{[5,5,8,8-tetramethyl-3-(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl}benzoic acid | null | null | null |
InChI=1S/C21H20ClFN2O3/c1-5-13-7-8-14-15(9-11(3)10-16(14)23)17(13)18-19(28-12(4)26)20(22)24-25(6-2)21(18)27/h7-10H,5-6H2,1-4H3 | ANCOHBAFXBDDMK-UHFFFAOYSA-N | CCN1N=C(Cl)C(OC(C)=O)=C(C1=O)C1=C(CC)C=CC2=C1C=C(C)C=C2F | C21H20ClFN2O3 | null | null | 3-chloro-1-ethyl-5-(2-ethyl-5-fluoro-7-methylnaphthalen-1-yl)-6-oxo-1,6-dihydropyridazin-4-yl acetate | null | null | null |
InChI=1S/C24H29N3O5S/c1-14(2)27-23(31-13-17-7-9-26-32-17)19(12-25-27)21(28)18-11-15(3)22-20(16(18)4)24(5,6)8-10-33(22,29)30/h7,9,11-12,14H,8,10,13H2,1-6H3 | ANCPAFFPUNQNFS-UHFFFAOYSA-N | CC(C)N1N=CC(C(=O)C2=CC(C)=C3C(=C2C)C(C)(C)CC[S]3(=O)=O)=C1OCC1=CC=NO1 | C24H29N3O5S | CC(C)N1N=CC(C(=O)C2=CC(C)=C3C(=C2C)C(C)(C)CCS3(=O)=O)=C1OCC1=CC=NO1 | null | 4,4,5,8-tetramethyl-6-{5-[(1,2-oxazol-5-yl)methoxy]-1-(propan-2-yl)-1H-pyrazole-4-carbonyl}-3,4-dihydro-2H-1λ⁶-benzothiopyran-1,1-dione | null | null | null |
InChI=1S/C14H12F3N3O2S/c1-2-5-20-10-6-8(3-4-9(10)7-23-13(20)21)11-18-12(22-19-11)14(15,16)17/h3-4,6H,2,5,7H2,1H3 | ANCPXBJCYAULOP-UHFFFAOYSA-N | CCCN1C(=O)SCC2=CC=C(C=C12)C1=NOC(=N1)C(F)(F)F | C14H12F3N3O2S | null | null | 1-propyl-7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2,4-dihydro-1H-3,1-benzothiazin-2-one | null | null | null |
InChI=1S/C22H19Cl2N3O2/c1-2-27-22(29)18(13-26-27)21(28)11-16(15-8-9-19(23)20(24)10-15)17(12-25)14-6-4-3-5-7-14/h3-10,13,16-17,29H,2,11H2,1H3/t16-,17-/m1/s1 | ANCSMWCJFLSJML-RXQGYGPJSA-N | CCN1N=CC(C(=O)C[C@@H]([C@H](C#N)C2=CC=CC=C2)C2=CC(Cl)=C(Cl)C=C2)=C1O | C22H19Cl2N3O2 | null | null | (2S,3S)-3-(3,4-dichlorophenyl)-5-(1-ethyl-5-hydroxy-1H-pyrazol-4-yl)-5-oxo-2-phenylpentanenitrile | null | null | null |
InChI=1S/C12H15NO3/c1-12(2)4-5-16-9-6-8(11(14)15-3)7-13-10(9)12/h6-7H,4-5H2,1-3H3 | ANCSQDORSUVSTD-UHFFFAOYSA-N | CC1(CCOC2=C1N=CC(=C2)C(=O)OC)C | C12H15NO3 | CC1(CCOC2=C1N=CC(=C2)C(=O)OC)C | methyl 4,4-dimethyl-2,3-dihydropyrano[3,2-b]pyridine-7-carboxylate | methyl 4,4-dimethyl-2H,3H,4H-pyrano[3,2-b]pyridine-7-carboxylate | null | null | null |
InChI=1S/C17H25ClN8O/c1-24(2)11-15(27)26-6-4-5-13(26)8-19-16-14(18)9-20-17(23-16)22-12-7-21-25(3)10-12/h7,9-10,13H,4-6,8,11H2,1-3H3,(H2,19,20,22,23)/t13-/m1/s1 | ANCXLJLCQQIKKP-CYBMUJFWSA-N | CN1C=C(C=N1)NC2=NC=C(C(=N2)NC[C@H]3CCCN3C(=O)CN(C)C)Cl | C17H25ClN8O | CN1C=C(C=N1)NC2=NC=C(C(=N2)NCC3CCCN3C(=O)CN(C)C)Cl | 1-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone | 1-[(2R)-2-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}amino)methyl]pyrrolidin-1-yl]-2-(dimethylamino)ethan-1-one | {"intermediateNodes":["CHEMONTID:0000347"],"alternativeParents":["CHEMONTID:0003023","CHEMONTID:0001893","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004... | {"in":1,"jp":1,"wo":1,"cn":1,"us":1} | null |
InChI=1S/C43H53N5O11/c1-21-36(51)46-30-19-25-15-28(27-14-24(16-29(34(27)49)42(3,4)5)18-31(39(54)45-21)48-41(56)59-43(6,7)8)35(50)33(20-25)58-26-12-10-23(11-13-26)17-32(40(55)57-9)47-37(52)22(2)44-38(30)53/h10-16,20-22,30-32,49-50H,17-19H2,1-9H3,(H,44,53)(H,45,54)(H,46,51)(H,47,52)(H,48,56)/t21-,22-,30-,31-,32-/m0/s1 | ANCZWLUCABLTQE-LKBHVWHPSA-N | [H][C@]12CC3=CC(OC4=CC=C(C[C@H](NC(=O)[C@H](C)NC1=O)C(=O)OC)C=C4)=C(O)C(=C3)C1=C(O)C(=CC(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N2)=C1)C(C)(C)C | C43H53N5O11 | [H]C12CC3=CC(OC4=CC=C(CC(NC(=O)C(C)NC1=O)C(=O)OC)C=C4)=C(O)C(=C3)C1=C(O)C(=CC(CC(NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)N2)=C1)C(C)(C)C | null | methyl (14S,17S,20S,23S,26S)-14-{[(tert-butoxy)carbonyl]amino}-10-tert-butyl-9,35-dihydroxy-17,23-dimethyl-15,18,21,24-tetraoxo-2-oxa-16,19,22,25-tetraazapentacyclo[26.2.2.1³,⁷.1⁵,²⁰.1⁸,¹²]pentatriaconta-1(30),3(35),4,6,8,10,12(34),28,31-nonaene-26-carboxylate | null | null | null |
InChI=1S/C27H20O/c1-19-15-17-21(18-16-19)28-27-24-13-7-5-11-22(24)26(20-9-3-2-4-10-20)23-12-6-8-14-25(23)27/h2-18H,1H3 | ANDCTNOUZLXLSW-UHFFFAOYSA-N | CC1=CC=C(C=C1)OC2=C3C=CC=CC3=C(C4=CC=CC=C42)C5=CC=CC=C5 | C27H20O | CC1=CC=C(C=C1)OC2=C3C=CC=CC3=C(C4=CC=CC=C42)C5=CC=CC=C5 | 9-(4-methylphenoxy)-10-phenylanthracene | 9-(4-methylphenoxy)-10-phenylanthracene | {"alternativeParents":["CHEMONTID:0000018","CHEMONTID:0002463","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001091","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001610","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Arylnaphthalen... | null | null |
InChI=1S/C34H52N10O13/c1-16(2)27(34(56)57)44-31(53)21(13-26(38)49)41-33(55)23(15-46)43-30(52)20(9-11-25(37)48)40-32(54)22(14-45)42-29(51)19(8-10-24(36)47)39-28(50)18(35)12-17-6-4-3-5-7-17/h3-7,16,18-23,27,45-46H,8-15,35H2,1-2H3,(H2,36,47)(H2,37,48)(H2,38,49)(H,39,50)(H,40,54)(H,41,55)(H,42,51)(H,43,52)(H,44,53)(H,56,57... | ANDDXGNSAISJCQ-JAQHOKASSA-N | CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(O)=O | C34H52N10O13 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-methylbutanoic acid | null | null | null |
InChI=1S/C14H25BO4/c1-7-8-9-11(10-12(16)17-6)15-18-13(2,3)14(4,5)19-15/h10H,7-9H2,1-6H3/b11-10+ | ANDFLBPRHAPRDW-ZHACJKMWSA-N | CCCC\C(=C/C(=O)OC)B1OC(C)(C)C(C)(C)O1 | C14H25BO4 | null | null | methyl (2Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate | null | null | null |
InChI=1S/C19H19N3O4/c20-16-14(18(25)26)5-2-6-15(16)22-10-19(11-22)8-21(9-19)13-4-1-3-12(7-13)17(23)24/h1-7H,8-11,20H2,(H,23,24)(H,25,26) | ANDHWMJWABGJME-UHFFFAOYSA-N | C1C2(CN1C3=CC=CC(=C3)C(=O)O)CN(C2)C4=CC=CC(=C4N)C(=O)O | C19H19N3O4 | C1C2(CN1C3=CC=CC(=C3)C(=O)O)CN(C2)C4=CC=CC(=C4N)C(=O)O | 2-amino-3-[6-(3-carboxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]benzoic acid | 2-amino-3-[6-(3-carboxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]benzoic acid | null | null | null |
InChI=1S/C14H11ClN4O4S2/c1-22-13-12(24-7-19-13)10-11(9(3-4-16-10)25(2,20)21)23-14-17-5-8(15)6-18-14/h3-7H,1-2H3 | ANDIHCSNRSBWSI-UHFFFAOYSA-N | COC1=C(SC=N1)C1=C(OC2=NC=C(Cl)C=N2)C(=CC=N1)[S](C)(=O)=O | C14H11ClN4O4S2 | null | null | 5-chloro-2-{[4-methanesulfonyl-2-(4-methoxy-1,3-thiazol-5-yl)pyridin-3-yl]oxy}pyrimidine | null | null | null |
InChI=1S/C22H20N4O2/c1-27-12-13-28-20-5-3-19(4-6-20)25-22-24-15-18-14-17(2-7-21(18)26-22)16-8-10-23-11-9-16/h2-11,14-15H,12-13H2,1H3,(H,24,25,26) | ANDINJSVEXTMCP-UHFFFAOYSA-N | COCCOC1=CC=C(C=C1)NC2=NC=C3C=C(C=CC3=N2)C4=CC=NC=C4 | C22H20N4O2 | COCCOC1=CC=C(C=C1)NC2=NC=C3C=C(C=CC3=N2)C4=CC=NC=C4 | N-[4-(2-methoxyethoxy)phenyl]-6-pyridin-4-ylquinazolin-2-amine | N-[4-(2-methoxyethoxy)phenyl]-6-(pyridin-4-yl)quinazolin-2-amine | {"alternativeParents":["CHEMONTID:0002314","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000284","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"CHEMONTID:0002317","intermediateNodes":[],"kingdom":"CHEMONT... | null | null |
InChI=1S/C23H17F4N3/c1-12-7-8-18-17(9-12)21(15-5-4-6-16(11-15)23(25,26)27)30-22(29-18)19-10-13(2)20(24)14(3)28-19/h4-11H,1-3H3 | ANDLWBNEJDUIAN-UHFFFAOYSA-N | CC1=CC2=C(C=C1)N=C(N=C2C1=CC(=CC=C1)C(F)(F)F)C1=CC(C)=C(F)C(C)=N1 | C23H17F4N3 | null | null | 2-(5-fluoro-4,6-dimethylpyridin-2-yl)-6-methyl-4-[3-(trifluoromethyl)phenyl]quinazoline | null | null | null |
InChI=1S/C25H24N2O5S/c1-30-21-14-22(31-2)16-23(15-21)32-17-19-13-25(18-7-5-4-6-8-18)27(26-19)20-9-11-24(12-10-20)33(3,28)29/h4-16H,17H2,1-3H3 | ANDOOPVMUPEKIY-UHFFFAOYSA-N | COC1=CC(=CC(=C1)OCC2=NN(C(=C2)C3=CC=CC=C3)C4=CC=C(C=C4)S(=O)(=O)C)OC | C25H24N2O5S | COC1=CC(=CC(=C1)OCC2=NN(C(=C2)C3=CC=CC=C3)C4=CC=C(C=C4)S(=O)(=O)C)OC | 3-[(3,5-dimethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole | 3-[(3,5-dimethoxyphenoxy)methyl]-1-(4-methanesulfonylphenyl)-5-phenyl-1H-pyrazole | {"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0004233","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002019","intermediateNodes":[],"kingdom":"CHEMONT... | null | null |
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