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/C15H13F6N3/c16-14(17,18)9-1-2-12-10(7-9)13(24-5-3-22-4-6-24)11(8-23-12)15(19,20)21/h1-2,7-8,22H,3-6H2 | APAXMABLOQGFBE-UHFFFAOYSA-N | FC(F)(F)C1=CC2=C(C=C1)N=CC(=C2N1CCNCC1)C(F)(F)F | C15H13F6N3 | null | null | 4-(piperazin-1-yl)-3,6-bis(trifluoromethyl)quinoline | null | null | null |
InChI=1S/C33H27N3O4S/c1-22-17-19-24(20-18-22)35-30(23-12-6-4-7-13-23)36(25-14-8-5-9-15-25)31-27(26-16-10-11-21-34-26)28(32(37)39-2)29(41-31)33(38)40-3/h4-21H,1-3H3/b35-30+ | APBAJEBKGMHGLF-WUZYOQQESA-N | COC(=O)C1=C(C(=O)OC)C(=C(S1)N(\C(=N\C1=CC=C(C)C=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=N1 | C33H27N3O4S | null | null | 2,3-dimethyl 5-[(E)-N'-(4-methylphenyl)-N-phenylbenzeneimidamido]-4-(pyridin-2-yl)thiophene-2,3-dicarboxylate | null | null | null |
InChI=1S/C45H30N4O/c1-45(2)37-15-6-3-10-31(37)35-25-36-32-11-4-7-16-39(32)49(40(36)26-38(35)45)29-20-18-27(19-21-29)44-46-42-24-28(22-23-48(42)47-44)30-13-9-14-34-33-12-5-8-17-41(33)50-43(30)34/h3-26H,1-2H3 | APBAPZSTLDUEQE-UHFFFAOYSA-N | CC1(C)C2=CC=CC=C2C2=CC3=C(C=C12)N(C1=CC=CC=C31)C1=CC=C(C=C1)C1=NN2C=CC(=CC2=N1)C1=C2OC3=CC=CC=C3C2=CC=C1 | C45H30N4O | null | null | 7,7-dimethyl-5-[4-(7-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]-5H,7H-indeno[2,1-b]carbazole | null | null | null |
InChI=1S/C12H15O2S.F6P/c1-2-6-15(5-1)8-10-3-4-11-12(7-10)14-9-13-11;1-7(2,3,4,5)6/h3-4,7H,1-2,5-6,8-9H2;/q+1;-1 | APBCEIHAKXDTQU-UHFFFAOYSA-N | [F-][P+5]([F-])([F-])([F-])([F-])[F-].C([S+]1CCCC1)C1=CC=C2OCOC2=C1 | C12H15F6O2PS | null | null | 1-[(2H-1,3-benzodioxol-5-yl)methyl]thiolan-1-ium; [pentakis(λ²-fluoranidyl)-λ¹-phosphanepentaiumyl]-λ²-fluoranide | null | null | null |
InChI=1S/C6H12.K/c1-2-4-6-5-3-1;/h1-6H2;/q;+1 | APBDRJPVHCGLBU-UHFFFAOYSA-N | [K+].C1CCCCC1 | C6H12K | null | null | potassium cyclohexane | null | null | null |
InChI=1S/C11H18F3N3O3/c1-7-5-10(11(12,13)14,6-20-8(2)18)17(7)16(4)9(19)15-3/h7H,5-6H2,1-4H3,(H,15,19)/t7-,10-/m0/s1 | APBIYHUKZBXRKZ-XVKPBYJWSA-N | CNC(=O)N(C)N1[C@@H](C)C[C@]1(COC(C)=O)C(F)(F)F | C11H18F3N3O3 | CNC(=O)N(C)N1C(C)CC1(COC(C)=O)C(F)(F)F | null | [(2S,4S)-4-methyl-1-[methyl(methylcarbamoyl)amino]-2-(trifluoromethyl)azetidin-2-yl]methyl acetate | null | null | null |
InChI=1S/C24H32N2O6S/c1-4-26(15-8-14-25-16-13-19-9-6-7-10-20(19)18-25)33(28,29)21-11-12-22(23(17-21)30-3)32-24(27)31-5-2/h6-7,9-12,17H,4-5,8,13-16,18H2,1-3H3 | APBJGUDBUWUCIG-UHFFFAOYSA-N | CCOC(=O)OC1=C(OC)C=C(C=C1)[S](=O)(=O)N(CC)CCCN1CCC2=CC=CC=C2C1 | C24H32N2O6S | null | null | ethyl 4-{ethyl[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]sulfamoyl}-2-methoxyphenyl carbonate | null | null | null |
InChI=1S/C20H16F5N7O2S/c1-9-7-11(16-27-18(15(21)22)35-28-16)10(2)26-17(9)34-8-12-13(20(23,24)25)5-4-6-14(12)32-19(33)31(3)29-30-32/h4-7,15H,8H2,1-3H3 | APBLLXVDUVGHFB-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C3=NSC(=N3)C(F)F)C(C)=N2)C(=CC=C1)C(F)(F)F | C20H16F5N7O2S | null | null | 1-{2-[({5-[5-(difluoromethyl)-1,2,4-thiadiazol-3-yl]-3,6-dimethylpyridin-2-yl}oxy)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C20H22ClN3O/c1-3-10-25-17-6-7-20(18(21)12-17)24-9-8-19(23-24)15-5-4-14(2)16(11-15)13-22/h4-9,11-12H,3,10,13,22H2,1-2H3 | APBSLVNAOHSPNM-UHFFFAOYSA-N | CCCOC1=CC(Cl)=C(C=C1)N1C=CC(=N1)C1=CC(CN)=C(C)C=C1 | C20H22ClN3O | null | null | 1-{5-[1-(2-chloro-4-propoxyphenyl)-1H-pyrazol-3-yl]-2-methylphenyl}methanamine | null | null | null |
InChI=1S/C16H13Cl3N2OS.C8Cl2N2O2/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19;9-5-6(10)8(14)4(2-12)3(1-11)7(5)13/h1-7,10,15H,8-9H2; | APBWAWHRIYKIRF-UHFFFAOYSA-N | ClC1=C(Cl)C(=O)C(C#N)=C(C#N)C1=O.ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1 | C24H13Cl5N4O3S | ClC1=C(Cl)C(=O)C(C#N)=C(C#N)C1=O.ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1 | null | 1-{2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole; 4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile | null | null | null |
InChI=1S/C15H12N6O5S/c1-9-16-4-10(5-17-9)14-13(3-12(8-18-14)27(2,24)25)26-15-19-6-11(7-20-15)21(22)23/h3-8H,1-2H3 | APBZSWQWWKCVDE-UHFFFAOYSA-N | CC1=NC=C(C=N1)C1=C(OC2=NC=C(C=N2)[N](=O)=O)C=C(C=N1)[S](C)(=O)=O | C15H12N6O5S | null | null | 5-{5-methanesulfonyl-3-[(5-nitropyrimidin-2-yl)oxy]pyridin-2-yl}-2-methylpyrimidine | null | null | null |
InChI=1S/C32H60O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-30-29-33-25-18-27-35-31-21-14-16-23-32(31,24-17-15-22-31)36-28-19-26-34-30/h30H,2-29H2,1H3 | APCBGFZTGCASBZ-UHFFFAOYSA-N | CCCCCCCCCCCCCCC1COCCCOC23CCCCC2(CCCC3)OCCCO1 | C32H60O4 | CCCCCCCCCCCCCCC1COCCCOC23CCCCC2(CCCC3)OCCCO1 | 7-tetradecyl-2,6,9,13-tetraoxatricyclo[12.4.4.01,14]docosane | 7-tetradecyl-2,6,9,13-tetraoxatricyclo[12.4.4.0¹,¹⁴]docosane | null | {"ep":1,"wo":1} | null |
InChI=1S/C21H16N2O2S/c1-16-7-11-20(12-8-16)26(24,25)15-21(17-5-3-2-4-6-17)18-9-10-19(13-22)23-14-18/h2-12,14-15H,1H3/b21-15+ | APCDXZDTGRTKSX-RCCKNPSSSA-N | CC1=CC=C(C=C1)[S](=O)(=O)\C=C(/C1=CC=CC=C1)C1=CN=C(C=C1)C#N | C21H16N2O2S | null | null | 5-[(E)-2-(4-methylbenzenesulfonyl)-1-phenylethenyl]pyridine-2-carbonitrile | null | null | null |
InChI=1S/C21H18Cl2F4N4O/c1-11-12(4-3-5-16(11)30-9-14(22)15(23)10-30)8-31(13-6-7-13)20(32)17-18(21(25,26)27)28-29(2)19(17)24/h3-5,9-10,13H,6-8H2,1-2H3 | APCIMNZLENJVND-UHFFFAOYSA-N | CN1N=C(C(C(=O)N(CC2=C(C)C(=CC=C2)N2C=C(Cl)C(Cl)=C2)C2CC2)=C1F)C(F)(F)F | C21H18Cl2F4N4O | CN1N=C(C(C(=O)N(CC2=C(C)C(=CC=C2)N2C=C(Cl)C(Cl)=C2)C2CC2)=C1F)C(F)(F)F | null | N-cyclopropyl-N-{[3-(3,4-dichloro-1H-pyrrol-1-yl)-2-methylphenyl]methyl}-5-fluoro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C31H56N12O17S/c1-12(50)21(43-22(51)13(32)11-61)29(58)42-20(10-49)28(57)41-19(9-48)27(56)40-18(8-47)26(55)39-17(7-46)25(54)38-16(6-45)24(53)37-15(5-44)23(52)36-14(30(59)60)3-2-4-35-31(33)34/h12-21,44-50,61H,2-11,32H2,1H3,(H,36,52)(H,37,53)(H,38,54)(H,39,55)(H,40,56)(H,41,57)(H,42,58)(H,43,51)(H,59,60)(H4,33,34,... | APCLICJPYXRUDR-BNPUCLRLSA-N | C[C@@H](O)[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O | C31H56N12O17S | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanoic acid | null | null | null |
InChI=1S/C23H16F8N4O2S2/c1-3-38-18-6-4-5-16(35-21(36)34(2)32-33-35)12(18)9-37-17-8-15(24)11(7-14(17)22(26,27)28)13-10-39-20(19(13)25)23(29,30)31/h4-8,10H,3,9H2,1-2H3 | APCLPEJRYLWRJD-UHFFFAOYSA-N | CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=CSC(=C2F)C(F)(F)F)C(F)=C1)C(F)(F)F | C23H16F8N4O2S2 | null | null | 1-[3-(ethylsulfanyl)-2-({5-fluoro-4-[4-fluoro-5-(trifluoromethyl)thiophen-3-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C18H17ClFN3O/c1-4-16-17(14-6-5-12(20)8-15(14)19)18(23(2)22-16)11-7-13(24-3)10-21-9-11/h5-10H,4H2,1-3H3 | APCNIYJXSKPXSD-UHFFFAOYSA-N | CCC1=NN(C)C(=C1C1=C(Cl)C=C(F)C=C1)C1=CN=CC(OC)=C1 | C18H17ClFN3O | null | null | 3-[4-(2-chloro-4-fluorophenyl)-3-ethyl-1-methyl-1H-pyrazol-5-yl]-5-methoxypyridine | null | null | null |
InChI=1S/C26H18Cl2F3N7O3/c27-16-6-3-14(4-7-16)12-41-13-37-11-15-5-8-18(21(23(32)39)22(15)36-37)34-25(40)19-10-20(26(29,30)31)35-38(19)24-17(28)2-1-9-33-24/h1-11H,12-13H2,(H2,32,39)(H,34,40) | APCNWSIIVPFNHC-UHFFFAOYSA-N | NC(=O)C1=C(NC(=O)C2=CC(=NN2C2=C(Cl)C=CC=N2)C(F)(F)F)C=CC2=CN(COCC3=CC=C(Cl)C=C3)N=C12 | C26H18Cl2F3N7O3 | null | null | 2-{[(4-chlorophenyl)methoxy]methyl}-6-[1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-amido]-2H-indazole-7-carboxamide | null | null | null |
InChI=1S/C16H27N5O5S2/c17-11-9-28-27-5-3-18-14(24)10-2-1-4-21(7-10)16(26)12(8-22)20-13(23)6-19-15(11)25/h10-12,22H,1-9,17H2,(H,18,24)(H,19,25)(H,20,23)/t10-,11-,12+/m0/s1 | APCOCKOGGJQYJK-SDDRHHMPSA-N | [H][C@]12CCCN(C1)C(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](N)CSSCCNC2=O | C16H27N5O5S2 | null | null | (3R,9R,17S)-9-amino-3-(hydroxymethyl)-11,12-dithia-1,4,7,15-tetraazabicyclo[15.3.1]henicosane-2,5,8,16-tetrone | null | null | null |
InChI=1S/C23H27ClN4OS/c1-17(2)29-21-9-3-18(4-10-21)11-12-27-13-15-28(16-14-27)23-25-22(26-30-23)19-5-7-20(24)8-6-19/h3-10,17H,11-16H2,1-2H3 | APCQXDPCCCVXTQ-UHFFFAOYSA-N | CC(C)OC1=CC=C(CCN2CCN(CC2)C2=NC(=NS2)C2=CC=C(Cl)C=C2)C=C1 | C23H27ClN4OS | CC(C)OC1=CC=C(CCN2CCN(CC2)C2=NC(=NS2)C2=CC=C(Cl)C=C2)C=C1 | 3-(4-chlorophenyl)-5-[4-[2-(4-propan-2-yloxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole | 1-[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-{2-[4-(propan-2-yloxy)phenyl]ethyl}piperazine | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000186","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0003901","CHEMONTID:0003357","CHEMONTID:0001099","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0000093","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:000... | {"jp":1,"cn":2,"ep":1,"us":2} | null |
InChI=1S/C26H19ClF3N7O2/c1-31-19-8-3-2-7-17(19)14-9-10-20(18(27)12-14)32-24(38)21-13-22(26(28,29)30)36-37(21)16-6-4-5-15(11-16)23-33-25(39)35-34-23/h2-13,31H,1H3,(H,32,38)(H2,33,34,35,39) | APCXLVASLNRUEO-UHFFFAOYSA-N | CNC1=C(C=CC=C1)C1=CC(Cl)=C(NC(=O)C2=CC(=NN2C2=CC(=CC=C2)C2=NNC(=O)N2)C(F)(F)F)C=C1 | C26H19ClF3N7O2 | null | null | N-[3-chloro-2'-(methylamino)-[1,1'-biphenyl]-4-yl]-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide | null | null | null |
InChI=1S/C7H9N3O2/c1-2-12-9-5-7(11)10-4-3-8-6-10/h3-6H,2H2,1H3 | APDAAAHMIRKXQV-UHFFFAOYSA-N | CCON=CC(=O)N1C=CN=C1 | C7H9N3O2 | null | null | 2-(ethoxyimino)-1-(1H-imidazol-1-yl)ethan-1-one | null | null | null |
InChI=1S/C13H14FNO3/c1-3-18-13(17)8-12(15-9(2)16)10-6-4-5-7-11(10)14/h4-8H,3H2,1-2H3,(H,15,16)/b12-8- | APDAKFVWTSIBPR-WQLSENKSSA-N | CCOC(=O)\C=C(/NC(C)=O)C1=C(F)C=CC=C1 | C13H14FNO3 | null | null | ethyl (2Z)-3-acetamido-3-(2-fluorophenyl)prop-2-enoate | null | null | null |
InChI=1S/C16H9F9N4O2S/c17-10-6(15(20,21)22)1-2-8-9(10)5(4-32(8,30)31)11(12(18)19)28-14-27-3-7(13(26)29-14)16(23,24)25/h1-4,11-12H,(H3,26,27,28,29) | APDDOOMOFHLUMU-UHFFFAOYSA-N | NC1=NC(NC(C(F)F)C2=C[S](=O)(=O)C3=CC=C(C(F)=C23)C(F)(F)F)=NC=C1C(F)(F)F | C16H9F9N4O2S | null | null | 3-(1-{[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2,2-difluoroethyl)-4-fluoro-5-(trifluoromethyl)-1λ⁶-benzothiophene-1,1-dione | null | null | null |
InChI=1S/C18H14ClF2N5O2/c1-2-22-12-9-15(27)26(11-4-6-24-14(19)8-11)25-16(12)17(28)10-3-5-23-13(7-10)18(20)21/h3-9,18,22H,2H2,1H3 | APDJKWPBJNWOKC-UHFFFAOYSA-N | CCNC1=CC(=O)N(N=C1C(=O)C1=CC=NC(=C1)C(F)F)C1=CC=NC(Cl)=C1 | C18H14ClF2N5O2 | null | null | 2-(2-chloropyridin-4-yl)-6-[2-(difluoromethyl)pyridine-4-carbonyl]-5-(ethylamino)-2,3-dihydropyridazin-3-one | null | null | null |
InChI=1S/C26H22F4N4O3/c1-4-16-9-11-34(33-16)21-14-22(36-2)18(13-23(21)37-3)17-12-15(27)7-8-20(17)32-25(35)24-19(26(28,29)30)6-5-10-31-24/h5-14H,4H2,1-3H3,(H,32,35) | APDLEJFNMBJGGP-UHFFFAOYSA-N | CCC1=NN(C=C1)C1=CC(OC)=C(C=C1OC)C1=C(NC(=O)C2=C(C=CC=N2)C(F)(F)F)C=CC(F)=C1 | C26H22F4N4O3 | null | null | N-[4'-(3-ethyl-1H-pyrazol-1-yl)-5-fluoro-2',5'-dimethoxy-[1,1'-biphenyl]-2-yl]-3-(trifluoromethyl)pyridine-2-carboxamide | null | null | null |
InChI=1S/C10H19NO4/c1-3-4-5-6-7-10(11(13)14)8-15-9(2)12/h10H,3-8H2,1-2H3 | APDMZLFELXNEQV-UHFFFAOYSA-N | CCCCCCC(COC(C)=O)[N](=O)=O | C10H19NO4 | null | null | 2-nitrooctyl acetate | null | null | null |
InChI=1S/C18H11BrF2N2O2/c1-2-25-17(24)8-13(11-6-7-23-10-15(11)19)14(9-22)12-4-3-5-16(20)18(12)21/h1,3-7,10,13-14H,8H2/t13-,14-/m1/s1 | APDPMJYLMVMZDD-ZIAGYGMSSA-N | FC1=CC=CC([C@@H](C#N)[C@H](CC(=O)OC#C)C2=CC=NC=C2Br)=C1F | C18H11BrF2N2O2 | null | null | ethynyl (3S,4S)-3-(3-bromopyridin-4-yl)-4-cyano-4-(2,3-difluorophenyl)butanoate | null | null | null |
InChI=1S/C21H17F2N3O2S/c1-14(26-11-10-24-13-26)20(25-28-18-4-2-15(22)12-17(18)23)19-5-3-16(29-19)6-7-21(27)8-9-21/h2-5,10-14,27H,8-9H2,1H3 | APDQFUCSANYQNO-UHFFFAOYSA-N | CC(N1C=CN=C1)C(=NOC1=C(F)C=C(F)C=C1)C1=CC=C(S1)C#CC1(O)CC1 | C21H17F2N3O2S | null | null | 1-[2-(5-{1-[(2,4-difluorophenoxy)imino]-2-(1H-imidazol-1-yl)propyl}thiophen-2-yl)ethynyl]cyclopropan-1-ol | null | null | null |
InChI=1S/C68H106N10O14/c1-15-44(8)60(52(90-13)39-56(82)77-38-24-28-51(77)62(91-14)45(9)63(84)70-46(10)61(83)48-25-18-16-19-26-48)75(11)67(88)58(42(4)5)74-66(87)59(43(6)7)76(12)68(89)92-40-47-30-32-49(33-31-47)71-64(85)50(27-21-22-36-69)72-65(86)57(41(2)3)73-53(79)29-20-17-23-37-78-54(80)34-35-55(78)81/h16,18-19,25-26,3... | APDSOVASRBSYPI-UIMDRQLBSA-N | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN4C(=O)C=CC4=O | C68H106N10O14 | CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)CCCCCN4C(=O)C=CC4=O | [4-[[(2S)-6-amino-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3... | {4-[(2S)-6-amino-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]hexanamido]phenyl}methyl N-[(1S)-1-{[(1S)-1-{[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamo... | null | null | null |
InChI=1S/C21H22BrFN2O5S/c1-5-9-25-20(26)16(15-13-8-7-12(23)10-14(13)31-18(15)22)17(19(24-25)28-6-2)30-21(27)29-11(3)4/h7-8,10-11H,5-6,9H2,1-4H3 | APDUJVYSWPDGPC-UHFFFAOYSA-N | CCCN1N=C(OCC)C(OC(=O)OC(C)C)=C(C2=C(Br)SC3=CC(F)=CC=C23)C1=O | C21H22BrFN2O5S | null | null | 5-(2-bromo-6-fluoro-1-benzothiophen-3-yl)-3-ethoxy-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl propan-2-yl carbonate | null | null | null |
InChI=1S/C21H23ClN4O3S/c1-3-4-5-11-28-19(27)14-29-21-24-20(18-10-9-15(22)13-23-18)26(25-21)16-7-6-8-17(12-16)30-2/h6-10,12-13H,3-5,11,14H2,1-2H3 | APDWKBXENJOWFX-UHFFFAOYSA-N | CCCCCOC(=O)COC1=NN(C(=N1)C1=CC=C(Cl)C=N1)C1=CC(SC)=CC=C1 | C21H23ClN4O3S | null | null | pentyl 2-{[5-(5-chloropyridin-2-yl)-1-[3-(methylsulfanyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy}acetate | null | null | null |
InChI=1S/C19H24N4O5/c1-6-23(19(24)25-4)16-10-8-7-9-15(16)12-28-21-14(3)17(22-26-5)18-20-13(2)11-27-18/h7-11H,6,12H2,1-5H3/b21-14+,22-17- | APDZCVOONSXQPU-AHHWWHHHSA-N | CCN(C(=O)OC)C1=C(CO\N=C(/C)\C(=N\OC)\C2=NC(C)=CO2)C=CC=C1 | C19H24N4O5 | null | null | methyl N-ethyl-N-{2-[(3E,5Z)-4-methyl-5-(4-methyl-1,3-oxazol-2-yl)-2,7-dioxa-3,6-diazaocta-3,5-dien-1-yl]phenyl}carbamate | null | null | null |
InChI=1S/C45H70N2O13S/c1-10-13-26(3)41-29(6)18-19-44(60-41)24-34-22-33(59-44)17-16-28(5)40(58-37-23-36(53-9)38(31(8)56-37)46-47-61(51,52)55-20-11-2)27(4)14-12-15-32-25-54-42-39(48)30(7)21-35(43(49)57-34)45(32,42)50/h12,14-16,21,26-27,29,31,33-37,39-42,47-48,50H,10-11,13,17-20,22-25H2,1-9H3/b14-12+,28-16+,32-15+,46-38-/... | APEAVDXHFXWETJ-MHBFFJRCSA-N | [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)\C(=N/N[S](=O)(=O)OCCC)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(CC[C@H](C)[C@H](O5)C(C)CCC)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O | C45H70N2O13S | null | null | propyl N-{[(2S,3Z,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-5,11',13',22'-tetramethyl-6-(pentan-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-oneoxy]-4-methoxy-2-methyloxan-3-ylidene]amino}sulfamate | null | null | null |
InChI=1S/C22H32O5/c1-27-22-13-12-20(24)17(10-11-19(23)15-6-3-2-4-7-15)18(22)14-16(22)8-5-9-21(25)26/h8,15,17-20,23-24H,2-7,9,12-14H2,1H3,(H,25,26)/b16-8-/t17-,18-,19+,20-,22+/m0/s1 | APECSNODFMBZPZ-NAMBRHJRSA-N | [H][C@@]12C\C(=C\CCC(O)=O)[C@@]1(CC[C@H](O)[C@H]2C#C[C@@H](O)C1CCCCC1)OC | C22H32O5 | COC12CCC(C(C1CC2=CCCC(=O)O)C#CC(C3CCCCC3)O)O | (4Z)-4-[(1S,2R,3S,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid | 4-[(1S,2R,3S,6S,7Z)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-yn-1-yl]-3-hydroxy-6-methoxybicyclo[4.2.0]octan-7-ylidene]butanoic acid | null | {"ep":1} | null |
InChI=1S/3Ba.10H4O7P2.7Sn/c;;;10*1-8(2,3)7-9(4,5)6;;;;;;;/h;;;10*(H2,1,2,3)(H2,4,5,6);;;;;;; | APEDEQXGTFMAEJ-UHFFFAOYSA-N | O[P](O)(=O)O[P](O)(O)=O.O[P](O)(=O)O[P](O)(O)=O.O[P](O)(=O)O[P](O)(O)=O.O[P](O)(=O)O[P](O)(O)=O.O[P](O)(=O)O[P](O)(O)=O.O[P](O)(=O)O[P](O)(O)=O.O[P](O)(=O)O[P](O)(O)=O.O[P](O)(=O)O[P](O)(O)=O.O[P](O)(=O)O[P](O)(O)=O.O[P](O)(=O)O[P](O)(O)=O.[Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Ba].[Ba].[Ba] | Ba3H40O70P20Sn7 | null | null | decakis((phosphonooxy)phosphonic acid) tribarium heptatin | null | null | null |
InChI=1S/C21H18O3/c22-21(19-9-5-2-6-10-19)24-16-18-11-13-20(14-12-18)23-15-17-7-3-1-4-8-17/h1-14H,15-16H2 | APEHFYZYCBTPOW-UHFFFAOYSA-N | O=C(OCC1=CC=C(OCC2=CC=CC=C2)C=C1)C1=CC=CC=C1 | C21H18O3 | C1=CC=C(C=C1)COC2=CC=C(C=C2)COC(=O)C3=CC=CC=C3 | (4-phenylmethoxyphenyl)methyl benzoate | [4-(benzyloxy)phenyl]methyl benzoate | {"alternativeparents":["CHEMONTID:0001097","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0001238","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0001350","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"... | {"cn":10,"ep":9,"jp":1,"us":12,"wo":1} | null |
InChI=1S/C14H28O2Si/c1-13(10-8-7-9-11-15)12-16-17(5,6)14(2,3)4/h7-8,10,15H,9,11-12H2,1-6H3/b8-7+,13-10+ | APEJDINZUFCCTK-AWGJLQHSSA-N | C\C(CO[Si](C)(C)C(C)(C)C)=C/C=C/CCO | C14H28O2Si | CC(=CC=CCCO)CO[Si](C)(C)C(C)(C)C | (3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-3,5-dien-1-ol | (3E,5E)-6-{[(tert-butyldimethylsilyl)oxy]methyl}hepta-3,5-dien-1-ol | {"alternativeparents":["CHEMONTID:0003200","CHEMONTID:0003998","CHEMONTID:0000286","CHEMONTID:0004150"],"class":"CHEMONTID:0001370","directparent":"CHEMONTID:0004479","intermediatenodes":["CHEMONTID:0004445"],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0003194"... | null | null |
InChI=1S/C19H16Cl2FN3O2/c1-10(17-13(20)3-4-14(22)18(17)21)27-15-7-12(9-24-19(15)23)11-5-6-25(2)16(26)8-11/h3-10H,1-2H3,(H2,23,24) | APENINWAKNLZAY-UHFFFAOYSA-N | CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CC(=O)N(C=C3)C)N | C19H16Cl2FN3O2 | CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CC(=O)N(C=C3)C)N | 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-methylpyridin-2-one | 6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1'-methyl-1',2'-dihydro-[3,4'-bipyridin]-2'-one | null | {"cn":1} | null |
InChI=1S/C60.2C18H15P.CO.Cl.Ir/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59;2*1-4-10-16(11-5-1)19(17-12-6-2... | APENKFMCJZCWOE-UHFFFAOYSA-N | [Cl-][Ir-3]1(C#[O])([P](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([P](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[C]2=3C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%18=C(C%19=C%20C%18=C%18C%21=C%22C%23=C(C%12=C%14C%22=C%16%18)C%10=C%10C%23=C%12C%21=C%20C(=C%12C6=C8%10)C5=C2%19)C2=C5C%17=C%15C6=C%13C8=C%11C9=C9C7=C4C4=C9C8... | C97H30ClIrOP2 | null | null | null | null | null | null |
InChI=1S/C58H37NO/c1-2-15-38(16-3-1)41-20-12-22-45(34-41)59(46-23-13-21-42(35-46)52-36-43-19-6-7-24-47(43)48-25-8-9-26-49(48)52)55-29-14-30-56-57(55)54-37-53(50-27-10-11-28-51(50)58(54)60-56)44-32-31-39-17-4-5-18-40(39)33-44/h1-37H | APEOCDVQAXUAPM-UHFFFAOYSA-N | O1C2=CC=CC(N(C3=CC(=CC=C3)C3=CC=CC=C3)C3=CC(=CC=C3)C3=C4C=CC=CC4=C4C=CC=CC4=C3)=C2C2=CC(C3=CC4=C(C=CC=C4)C=C3)=C3C=CC=CC3=C12 | C58H37NO | null | null | N-{[1,1'-biphenyl]-3-yl}-8-(naphthalen-2-yl)-N-[3-(phenanthren-9-yl)phenyl]-17-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-12-amine | null | null | null |
InChI=1S/C45H81N13O15S/c1-23(2)20-32(42(70)51-25(5)36(64)52-27(10-7-8-17-46)38(66)56-31(44(72)73)13-15-35(62)63)58-39(67)28(11-9-18-50-45(48)49)53-40(68)29(12-14-34(60)61)54-41(69)30(16-19-74-6)55-43(71)33(21-24(3)4)57-37(65)26(47)22-59/h23-33,59H,7-22,46-47H2,1-6H3,(H,51,70)(H,52,64)(H,53,68)(H,54,69)(H,55,71)(H,56,66... | APEPHJOAIRALTM-MBZPSOJASA-N | CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(O)=O | C45H81N13O15S | null | null | (2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-4-carboxybutanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]propanamido]hexanamido]pentanedioic acid | null | null | null |
InChI=1S/C20H19BrFN3O2S/c1-11(16-10-23-12(2)28-16)25-17-5-3-4-8-24(17)19(26)18(20(25)27)14-7-6-13(21)9-15(14)22/h6-7,9-11H,3-5,8H2,1-2H3 | APEQLHYOEGGWTM-UHFFFAOYSA-N | CC(C1=CN=C(C)S1)[N+]1=C2CCCCN2C(=O)[C-](C1=O)C1=C(F)C=C(Br)C=C1 | C20H19BrFN3O2S | null | null | 3-(4-bromo-2-fluorophenyl)-1-[1-(2-methyl-1,3-thiazol-5-yl)ethyl]-2,4-dioxo-2H,3H,4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-1-ium-3-ide | null | null | null |
InChI=1S/C12H9ClF3N3O/c1-20-9-6-17-11(13)19-10(9)18-8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3,(H,17,18,19) | APERXOCPGKWJCL-UHFFFAOYSA-N | COC1=CN=C(Cl)N=C1NC1=CC(=CC=C1)C(F)(F)F | C12H9ClF3N3O | null | null | 2-chloro-5-methoxy-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine | null | null | null |
InChI=1S/C16H13F3N4O5/c1-8-2-5-11(16(21-8)23(26)27)28-7-13(25)20-6-12(24)22-10-4-3-9(17)14(18)15(10)19/h2-5H,6-7H2,1H3,(H,20,25)(H,22,24) | APESWABQNBTCIG-UHFFFAOYSA-N | CC1=NC(=C(C=C1)OCC(=O)NCC(=O)NC2=C(C(=C(C=C2)F)F)F)[N+](=O)[O-] | C16H13F3N4O5 | Cc1ccc(OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c([N+](=O)[O-])n1 | 2-[[2-(6-methyl-2-nitropyridin-3-yl)oxyacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide | 2-[(6-methyl-2-nitropyridin-3-yl)oxy]-N-{[(2,3,4-trifluorophenyl)carbamoyl]methyl}acetamide | {"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0000285","CHEMONTID:0004612","CHEMONTID:0003282","CHEMONTID:0000128","CHEMONTID:0004152","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:000183... | null | null |
InChI=1S/C25H22Cl2N4O/c1-25(2)9-8-17-20(13-25)30-24(19-11-16(26)12-22(29-19)32-3)31-23(17)15-4-6-18-14(10-15)5-7-21(27)28-18/h4-7,10-12H,8-9,13H2,1-3H3 | APEVNUBMQOETNM-UHFFFAOYSA-N | COC1=NC(=CC(Cl)=C1)C1=NC(=C2CCC(C)(C)CC2=N1)C1=CC2=C(C=C1)N=C(Cl)C=C2 | C25H22Cl2N4O | null | null | 2-(4-chloro-6-methoxypyridin-2-yl)-4-(2-chloroquinolin-6-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazoline | null | null | null |
InChI=1S/C29H44BNO6/c1-26(2,3)24-31(25(33)34-19-21-14-10-8-11-15-21)22(23(32)35-24)18-29(16-12-9-13-17-29)20-30-36-27(4,5)28(6,7)37-30/h8,10-11,14-15,22,24H,9,12-13,16-20H2,1-7H3/t22-,24-/m0/s1 | APEXQDLCGVRJNE-UPVQGACJSA-N | CC(C)(C)[C@@H]1OC(=O)[C@H](CC2(CB3OC(C)(C)C(C)(C)O3)CCCCC2)N1C(=O)OCC1=CC=CC=C1 | C29H44BNO6 | null | null | benzyl (2S,4S)-2-tert-butyl-5-oxo-4-({1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclohexyl}methyl)-1,3-oxazolidine-3-carboxylate | null | null | null |
InChI=1S/C12H24O5/c1-3-5-6-10(4-2)8-16-12(15)17-9-11(14)7-13/h10-11,13-14H,3-9H2,1-2H3 | APEYMVQFDLMSCG-UHFFFAOYSA-N | CCCCC(CC)COC(=O)OCC(O)CO | C12H24O5 | CCCCC(CC)COC(=O)OCC(CO)O | 2,3-dihydroxypropyl 2-ethylhexyl carbonate | 3-({[(2-ethylhexyl)oxy]carbonyl}oxy)propane-1,2-diol | {"alternativeparents":["CHEMONTID:0001611","CHEMONTID:0001661","CHEMONTID:0002467","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000175","directparent":"CHEMONTID:0000175","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic ... | null | null |
InChI=1S/C10H7BrClN5/c1-16-5-6(3-13-16)8-2-9(12)15-10-7(11)4-14-17(8)10/h2-5H,1H3 | APFBHCFLUYVJNQ-UHFFFAOYSA-N | CN1C=C(C=N1)C2=CC(=NC3=C(C=NN23)Br)Cl | C10H7BrClN5 | CN1C=C(C=N1)C2=CC(=NC3=C(C=NN23)Br)Cl | 3-bromo-5-chloro-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine | 4-{3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl}-1-methyl-1H-pyrazole | null | null | null |
InChI=1S/C25H25N3O6/c1-2-34-17-6-3-5-16(12-17)24-27-13-18(25(33)28(24)10-4-7-19(26)29)23(32)20-21(30)14-8-9-15(11-14)22(20)31/h3,5-6,8-9,12-15,30H,2,4,7,10-11H2,1H3,(H2,26,29) | APFBYGPRQZEOKA-UHFFFAOYSA-N | CCOC1=CC=CC(=C1)C1=NC=C(C(=O)C2=C(O)C3CC(C=C3)C2=O)C(=O)N1CCCC(N)=O | C25H25N3O6 | null | null | 4-[2-(3-ethoxyphenyl)-5-{2-hydroxy-4-oxobicyclo[3.2.1]octa-2,6-diene-3-carbonyl}-6-oxo-1,6-dihydropyrimidin-1-yl]butanamide | null | null | null |
InChI=1S/C16H21BrFN3/c1-4-5-6-9-19-16-14(15(17)20-21(16)3)12-8-7-11(2)10-13(12)18/h7-8,10,19H,4-6,9H2,1-3H3 | APFFCEZWUUGUEZ-UHFFFAOYSA-N | CCCCCNC1=C(C(Br)=NN1C)C1=C(F)C=C(C)C=C1 | C16H21BrFN3 | null | null | 3-bromo-4-(2-fluoro-4-methylphenyl)-1-methyl-N-pentyl-1H-pyrazol-5-amine | null | null | null |
InChI=1S/C13H18N2O3/c1-17-11-6-9-8-15(5-3-4-14)13(16)10(9)7-12(11)18-2/h6-7H,3-5,8,14H2,1-2H3 | APFHHOXEZQJZRI-UHFFFAOYSA-N | COC1=C(OC)C=C2C(=O)N(CCCN)CC2=C1 | C13H18N2O3 | COC1=C(C=C2C(=C1)CN(C2=O)CCCN)OC | 2-(3-aminopropyl)-5,6-dimethoxy-3H-isoindol-1-one | 2-(3-aminopropyl)-5,6-dimethoxy-2,3-dihydro-1H-isoindol-1-one | null | null | null |
InChI=1S/C17H16ClF3N4O/c1-2-14-15(18)16(24-10-23-14)25-12(8-22)7-11-3-5-13(6-4-11)26-9-17(19,20)21/h3-6,10,12H,2,7,9H2,1H3,(H,23,24,25) | APFHSPQVKZBJQI-UHFFFAOYSA-N | CCC1=C(Cl)C(NC(CC2=CC=C(OCC(F)(F)F)C=C2)C#N)=NC=N1 | C17H16ClF3N4O | null | null | 2-[(5-chloro-6-ethylpyrimidin-4-yl)amino]-3-[4-(2,2,2-trifluoroethoxy)phenyl]propanenitrile | null | null | null |
InChI=1S/C21H16F3N7O2S/c1-2-34(32,33)20-19(28-18-10-15(6-9-29(18)20)30-8-3-7-26-30)17-5-4-16(12-25-17)31-13-14(11-27-31)21(22,23)24/h3-13H,2H2,1H3 | APFPOFMEEFDXQB-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N1C=CC=N1)C1=CC=C(C=N1)N1C=C(C=N1)C(F)(F)F | C21H16F3N7O2S | null | null | 2-[3-(ethanesulfonyl)-7-(1H-pyrazol-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-[4-(trifluoromethyl)-1H-pyrazol-1-yl]pyridine | null | null | null |
InChI=1S/C11H16N4O2/c1-11(2,8-12-17)15-14-10(16)13-9-6-4-3-5-7-9/h3-8,15,17H,1-2H3,(H2,13,14,16) | APFQKXDKLLUHDV-UHFFFAOYSA-N | CC(C)(NNC(=O)NC1=CC=CC=C1)C=NO | C11H16N4O2 | CC(C)(C=NO)NNC(=O)NC1=CC=CC=C1 | 1-[(1-hydroxyimino-2-methylpropan-2-yl)amino]-3-phenylurea | 3-{[1-(hydroxyimino)-2-methylpropan-2-yl]amino}-1-phenylurea | {"alternativeParents":["CHEMONTID:0000114","CHEMONTID:0000364","CHEMONTID:0003078","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001935","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":... | null | null |
InChI=1S/C19H17NO/c1-2-12-11-18(20-21)19-15(12)9-10-16-14-6-4-3-5-13(14)7-8-17(16)19/h3-10,12,21H,2,11H2,1H3 | APFRHQRKCAINLD-UHFFFAOYSA-N | CCC1CC(=NO)C2=C1C=CC1=C2C=CC2=CC=CC=C12 | C19H17NO | null | null | N-{1-ethyl-1H,2H,3H-cyclopenta[a]phenanthren-3-ylidene}hydroxylamine | null | null | null |
InChI=1S/C8H7N3O2.Na/c1-5-10-7(8(12)13)6-4-9-2-3-11(5)6;/h2-4H,1H3,(H,12,13); | APFUYRYWBRIXNB-UHFFFAOYSA-N | [Na].CC1=NC(C(O)=O)=C2C=NC=CN12 | C8H7N3NaO2 | null | null | 3-methylimidazo[1,5-a]pyrazine-1-carboxylic acid sodium | null | null | null |
InChI=1S/C16H20N4O3S/c21-15(20-5-7-23-8-6-20)10-17-3-4-18-16(22)12-1-2-13-14(9-12)24-11-19-13/h1-2,9,11,17H,3-8,10H2,(H,18,22) | APFXOWWIMNUYOF-UHFFFAOYSA-N | O=C(CNCCNC(=O)C1=CC=C2N=CSC2=C1)N1CCOCC1 | C16H20N4O3S | null | null | N-(2-{[2-(morpholin-4-yl)-2-oxoethyl]amino}ethyl)-1,3-benzothiazole-6-carboxamide | null | null | null |
InChI=1S/C26H30N8O4/c1-30(2)15-22(35)32(5)16-7-10-21(28-14-16)33-12-11-18-23(26(33)37)34(29-25(18)31(3)4)20-9-8-17(38-6)13-19(20)24(27)36/h7-14H,15H2,1-6H3,(H2,27,36) | APFYDVRSTPYDJX-UHFFFAOYSA-N | COC1=CC(C(N)=O)=C(C=C1)N1N=C(N(C)C)C2=C1C(=O)N(C=C2)C1=CC=C(C=N1)N(C)C(=O)CN(C)C | C26H30N8O4 | COC1=CC(C(N)=O)=C(C=C1)N1N=C(N(C)C)C2=C1C(=O)N(C=C2)C1=CC=C(C=N1)N(C)C(=O)CN(C)C | null | 2-[3-(dimethylamino)-6-{5-[2-(dimethylamino)-N-methylacetamido]pyridin-2-yl}-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl]-5-methoxybenzamide | null | null | null |
InChI=1S/C23H22NO3P/c1-2-27-20(18-24(25)26)19-28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-19H,2H2,1H3 | APFZKORQIHDKIA-UHFFFAOYSA-N | CCOC(=C[N](=O)=O)C=[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C23H22NO3P | CCOC(=CN(=O)=O)C=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | null | (2-ethoxy-3-nitroprop-2-en-1-ylidene)triphenyl-λ⁵-phosphane | null | null | null |
InChI=1S/C23H20FIN4O2S/c1-13-10-15(22-21(24)17(12-32-22)14-6-7-14)8-9-20(13)31-11-16-18(25)4-3-5-19(16)29-23(30)28(2)26-27-29/h3-5,8-10,12,14H,6-7,11H2,1-2H3 | APFZVAPQOZRMLG-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=C2)C2=C(F)C(=CS2)C2CC2)C(I)=CC=C1 | C23H20FIN4O2S | null | null | 1-(2-{[4-(4-cyclopropyl-3-fluorothiophen-2-yl)-2-methylphenoxy]methyl}-3-iodophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C27H28N3.2C16H16N3.Ir/c1-16(2)12-19-14-23-25(15-20(19)13-17(3)4)30-24-9-7-6-8-21(24)26-22(27(30)29-23)11-10-18(5)28-26;2*17-12-14-5-4-8-16(11-14)19-10-9-18(13-19)15-6-2-1-3-7-15;/h6-10,14-17H,12-13H2,1-5H3;2*4-5,9-11,15H,1-3,6-7H2;/q-1;2*-3;+7 | APGGSPGFVAHDPL-UHFFFAOYSA-N | C1(N2[C--]3=[Ir+7]456([C-]7=CC=C(C=C7N3C=C2)C#N)=[C--]2N(C3CCCCC3)C=CN2C2=CC(=CC=[C-]42)C#N)CCCCC1.N12C3=CC(=C(CC(C)C)C=C3[N]5=C1C1=C(C3=CC=CC=C23)N=C(C)C=[C-]61)CC(C)C | C59H60IrN9 | null | null | 11',11''-dicyano-5',5''-dicyclohexyl-17-methyl-4,5-bis(2-methylpropyl)-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]diaza-[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... | null | null | null |
InChI=1S/C20H17ClF2N6O4S/c1-2-34(31,32)19-17(25-15-9-12(5-6-28(15)19)26-10-14(21)24-11-26)29-8-7-27-13(18(29)30)3-4-16(27)33-20(22)23/h3-6,9-11,20H,2,7-8H2,1H3 | APGKJAISHMWXLG-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N1C=NC(Cl)=C1)N1CCN2C(OC(F)F)=CC=C2C1=O | C20H17ClF2N6O4S | null | null | 2-[7-(4-chloro-1H-imidazol-1-yl)-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-6-(difluoromethoxy)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one | null | null | null |
InChI=1S/Fe.2Li.Mo.2H3O4P/c;;;;2*1-5(2,3)4/h;;;;2*(H3,1,2,3,4) | APGLPCWZCXTZIU-UHFFFAOYSA-N | [Mo].[Li].[Li].O[P](O)(O)=O.O[P](O)(O)=O.[Fe] | FeH6Li2MoO8P2 | null | null | bis(phosphoric acid) iron dilithium molybdenum | null | null | null |
InChI=1S/C22H26O/c1-3-4-8-15-22(16-17(22)2)21(23)20-13-11-19(12-14-20)18-9-6-5-7-10-18/h5-7,9-14,21,23H,2-4,8,15-16H2,1H3/t21-,22+/m1/s1 | APGQGGGPIWLWDK-MMYMAHBISA-N | CCCCC[C@@]1(CC1=C)[C@H](O)C1=CC=C(C=C1)C1=CC=CC=C1 | C22H26O | CCCCCC1(CC1=C)C(O)C1=CC=C(C=C1)C1=CC=CC=C1 | null | (R)-{[1,1'-biphenyl]-4-yl}[(1S)-2-methylidene-1-pentylcyclopropyl]methanol | null | null | null |
InChI=1S/C12H6F3N5O2/c13-12(14,15)7-4-17-11(18-5-7)22-8-2-1-3-16-9(8)10-19-6-21-20-10/h1-6H | APGURZYSLPUULY-UHFFFAOYSA-N | FC(F)(F)C1=CN=C(OC2=C(N=CC=C2)C2=NOC=N2)N=C1 | C12H6F3N5O2 | null | null | 2-{[2-(1,2,4-oxadiazol-3-yl)pyridin-3-yl]oxy}-5-(trifluoromethyl)pyrimidine | null | null | null |
InChI=1S/C16H15NO3S/c1-12-16(18)17(11-13-7-3-2-4-8-13)14-9-5-6-10-15(14)21(12,19)20/h2-10,12H,11H2,1H3 | APGXVTDJQIAIKK-UHFFFAOYSA-N | CC1C(=O)N(CC2=CC=CC=C2)C2=CC=CC=C2[S]1(=O)=O | C16H15NO3S | null | null | 4-benzyl-2-methyl-3,4-dihydro-2H-1λ⁶,4-benzothiazine-1,1,3-trione | null | null | null |
InChI=1S/C23H19N5O3/c1-27-19-13-25-17-8-6-14(15-7-9-20(30-2)26-12-15)11-16(17)21(19)28(23(27)29)18-5-4-10-24-22(18)31-3/h4-13H,1-3H3 | APGYWKJENFKXIH-UHFFFAOYSA-N | CN1C2=CN=C3C=CC(=CC3=C2N(C1=O)C4=C(N=CC=C4)OC)C5=CN=C(C=C5)OC | C23H19N5O3 | CN1C2=CN=C3C=CC(=CC3=C2N(C1=O)C4=C(N=CC=C4)OC)C5=CN=C(C=C5)OC | 1-(2-methoxy-3-pyridinyl)-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one | 1-(2-methoxypyridin-3-yl)-8-(6-methoxypyridin-3-yl)-3-methyl-1H,2H,3H-imidazo[4,5-c]quinolin-2-one | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003590","CHEMONTID:0001160","CHEMONTID:0000128","CHEMONTID:0002311","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Imidazoquinoline","Imidazopyridine",... | {"tw":1,"jp":1,"wo":1,"us":1} | null |
InChI=1S/C21H19ClF2O3/c1-11-4-5-12(27-13-9-15(23)19(22)16(24)10-13)8-14(11)18-17(25)6-7-21(2,3)20(18)26/h4-5,8-10,18H,6-7H2,1-3H3 | APGZDDGKICPFQT-UHFFFAOYSA-N | CC1=CC=C(OC2=CC(F)=C(Cl)C(F)=C2)C=C1C1C(=O)CCC(C)(C)C1=O | C21H19ClF2O3 | null | null | 2-[5-(4-chloro-3,5-difluorophenoxy)-2-methylphenyl]-4,4-dimethylcyclohexane-1,3-dione | null | null | null |
InChI=1S/C22H15ClF3N5O2S/c1-12-6-20(17(22(24,25)26)7-14(12)16-10-34-11-18(16)23)33-9-15-13(8-27)4-3-5-19(15)31-21(32)30(2)28-29-31/h3-7,10-11H,9H2,1-2H3 | APHDKHCDLJAKTF-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=CSC=C3Cl)C(C)=C2)C(F)(F)F)C(=CC=C1)C#N | C22H15ClF3N5O2S | null | null | 2-{[4-(4-chlorothiophen-3-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile | null | null | null |
InChI=1S/C26H22ClF3N4O3/c1-16(34(35)36)23-24(32-33(15-37-2)25(31-23)21-5-3-4-6-22(21)27)19-9-7-17(8-10-19)18-11-13-20(14-12-18)26(28,29)30/h3-14,16,23H,15H2,1-2H3 | APHHSSPTVNXIQI-UHFFFAOYSA-N | COCN1N=C(C(N=C1C1=C(Cl)C=CC=C1)C(C)[N](=O)=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C(F)(F)F | C26H22ClF3N4O3 | null | null | 3-(2-chlorophenyl)-2-(methoxymethyl)-5-(1-nitroethyl)-6-[4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]-2,5-dihydro-1,2,4-triazine | null | null | null |
InChI=1S/C27H28ClN3/c1-27(2,3)17-5-7-21-9-11-23(12-10-21)26(19-22-8-6-18-29-20-22)30-31(4)25-15-13-24(28)14-16-25/h6,8-16,18,20H,17,19H2,1-4H3 | APHNRYPZJUXZFL-UHFFFAOYSA-N | CN(N=C(CC1=CN=CC=C1)C1=CC=C(C=C1)C#CCC(C)(C)C)C1=CC=C(Cl)C=C1 | C27H28ClN3 | null | null | 3-{2-[2-(4-chlorophenyl)-2-methylhydrazin-1-ylidene]-2-[4-(4,4-dimethylpent-1-yn-1-yl)phenyl]ethyl}pyridine | null | null | null |
InChI=1S/C25H17Cl2F4N3O2S/c1-2-37-21-18(25(29,30)31)11-10-17(20(21)28)23(35)34(13-14-6-4-3-5-7-14)24-33-32-22(36-24)16-9-8-15(26)12-19(16)27/h3-12H,2,13H2,1H3 | APHWDTHBFVAAPG-UHFFFAOYSA-N | CCSC1=C(C=CC(C(=O)N(CC2=CC=CC=C2)C2=NN=C(O2)C2=C(Cl)C=C(Cl)C=C2)=C1F)C(F)(F)F | C25H17Cl2F4N3O2S | null | null | N-benzyl-N-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(ethylsulfanyl)-2-fluoro-4-(trifluoromethyl)benzamide | null | null | null |
InChI=1S/C27H24N6O4S/c1-37-22-7-4-20(5-8-22)33-26-23(25(30-33)19-10-13-28-14-11-19)12-16-31(27(26)34)24-9-6-21(18-29-24)32-15-2-3-17-38(32,35)36/h4-14,16,18H,2-3,15,17H2,1H3 | APIAUCDDCXWHKH-UHFFFAOYSA-N | COC1=CC=C(C=C1)N1N=C(C2=C1C(=O)N(C=C2)C1=CC=C(C=N1)N1CCCC[S]1(=O)=O)C1=CC=NC=C1 | C27H24N6O4S | null | null | 2-{6-[1-(4-methoxyphenyl)-7-oxo-3-(pyridin-4-yl)-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]pyridin-3-yl}-1λ⁶,2-thiazinane-1,1-dione | null | null | null |
InChI=1S/C19H17ClF3N7O6S/c1-3-37(34,35)36-12-5-10(4-11(20)6-12)18(31)27-9(2)15-16(30(32)33)17(24)28-29(15)14-7-13(19(21,22)23)25-8-26-14/h4-9H,3H2,1-2H3,(H2,24,28)(H,27,31) | APIDKLCIYNTBEX-UHFFFAOYSA-N | CC[S](=O)(=O)OC1=CC(Cl)=CC(=C1)C(=O)NC(C)C1=C(C(N)=NN1C1=NC=NC(=C1)C(F)(F)F)[N](=O)=O | C19H17ClF3N7O6S | null | null | 3-[(1-{3-amino-4-nitro-1-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-5-yl}ethyl)carbamoyl]-5-chlorophenyl ethane-1-sulfonate | null | null | null |
InChI=1S/C16H11ClF3N5/c1-6(23-16-24-14(17)10(5-21)15(22)25-16)7-2-3-8-9(7)4-11(18)13(20)12(8)19/h2,4,6H,3H2,1H3,(H3,22,23,24,25) | APIDTPOWCNCXMF-UHFFFAOYSA-N | CC(NC1=NC(N)=C(C#N)C(Cl)=N1)C1=CCC2=C(F)C(F)=C(F)C=C12 | C16H11ClF3N5 | CC(NC1=NC(N)=C(C#N)C(Cl)=N1)C1=CCC2=C(F)C(F)=C(F)C=C12 | null | 4-amino-6-chloro-2-{[1-(5,6,7-trifluoro-1H-inden-3-yl)ethyl]amino}pyrimidine-5-carbonitrile | null | null | null |
InChI=1S/C19H13F5N4O6S2/c1-2-35(30,31)16-14(26-17-25-7-3-8-28(16)17)27-9-6-11-4-5-12(10-13(11)15(27)29)34-36(32,33)19(23,24)18(20,21)22/h3-10H,2H2,1H3 | APIFGYZXDPXAFJ-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2N=CC=CN12)N1C=CC2=CC=C(O[S](=O)(=O)C(F)(F)C(F)(F)F)C=C2C1=O | C19H13F5N4O6S2 | null | null | 2-[3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-1-oxo-1,2-dihydroisoquinolin-7-yl 1,1,2,2,2-pentafluoroethane-1-sulfonate | null | null | null |
InChI=1S/C16H15F6N3O4/c1-25-11(8-2-5-23-9(6-8)28-7-15(17,18)19)10(13(27)29-25)12(26)24-14(3-4-14)16(20,21)22/h2,5-6,10-11H,3-4,7H2,1H3,(H,24,26) | APIFWZMVJBXIGY-UHFFFAOYSA-N | CN1OC(=O)C(C1C1=CC=NC(OCC(F)(F)F)=C1)C(=O)NC1(CC1)C(F)(F)F | C16H15F6N3O4 | null | null | 2-methyl-5-oxo-3-[2-(2,2,2-trifluoroethoxy)pyridin-4-yl]-N-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazolidine-4-carboxamide | null | null | null |
InChI=1S/C25H28ClN9O2/c26-15-5-3-6-16-19(15)24(36)35(33-8-10-37-11-9-33)22(30-16)18-12-14-4-1-2-7-17(14)34(18)23-20-21(29-13-28-20)31-25(27)32-23/h3,5-6,13-14,17-18H,1-2,4,7-12H2,(H3,27,28,29,31,32)/t14-,17-,18-/m0/s1 | APIGTMPEBMVDKO-WBAXXEDZSA-N | [H][C@]12C[C@H](N(C3=C4NC=NC4=NC(N)=N3)[C@@]1([H])CCCC2)C1=NC2=CC=CC(Cl)=C2C(=O)N1N1CCOCC1 | C25H28ClN9O2 | null | null | 2-[(2S,3aS,7aS)-1-(2-amino-7H-purin-6-yl)-octahydro-1H-indol-2-yl]-5-chloro-3-(morpholin-4-yl)-3,4-dihydroquinazolin-4-one | null | null | null |
InChI=1S/C7H10N2O3.Na/c1-4(2)9-6(11)3-5(10)8-7(9)12;/h4H,3H2,1-2H3,(H,8,10,12); | APIJAAGSWJMSTR-UHFFFAOYSA-N | null | C7H10N2NaO3 | null | null | 1-(propan-2-yl)-1,3-diazinane-2,4,6-trione sodium | null | null | null |
InChI=1S/C12H18N.C5H9.2C4H3F6O.Mo/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-5(2,3)4;2*1-2(11,3(5,6)7)4(8,9)10;/h5-9,13H,1-4H3;1-3H3;2*1H3;/q-1;;2*-1;+3 | APIPBERMJYKKFA-UHFFFAOYSA-N | CC(C)C1=CC=CC(C(C)C)=C1N[Mo](OC(C)(C(F)(F)F)C(F)(F)F)(OC(C)(C(F)(F)F)C(F)(F)F)#CC(C)(C)C |c:5,10,t:3,(10.72,7.7,;10.72,9.24,;12.06,10.01,;9.39,10.01,;9.39,11.55,;8.06,12.32,;6.72,11.55,;6.72,10.01,;4.06,8.47,;4.06,6.93,;2.72,9.24,;8.06,9.24,;8.06,7.7,;6.72,6.93,;5.39,6.16,;5.39,4.62,;6.93,4.62,;1.54,4.62,;1.54,3.08,;1.... | C25H33F12MoNO2 | CC(C)C1=CC=CC(C(C)C)=C1N[Mo](OC(C)(C(F)(F)F)C(F)(F)F)(OC(C)(C(F)(F)F)C(F)(F)F)#CC(C)(C)C | null | N-[2,6-bis(propan-2-yl)phenyl]-1-(2,2-dimethylpropylidyne)-1,1-bis[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxy]molybdenumamine | null | null | null |
InChI=1S/C25H21BrF7N3O3/c1-4-34-16-6-5-14(11-17(16)35-22(38)18-7-8-19(26)39-18)21(37)36-20-12(2)9-15(10-13(20)3)23(27,24(28,29)30)25(31,32)33/h5-11,34H,4H2,1-3H3,(H,35,38)(H,36,37) | APIPYUZVZLXVMP-UHFFFAOYSA-N | CCNC1=C(NC(=O)C2=CC=C(Br)O2)C=C(C=C1)C(=O)NC1=C(C)C=C(C=C1C)C(F)(C(F)(F)F)C(F)(F)F | C25H21BrF7N3O3 | CCNC1=C(NC(=O)C2=CC=C(Br)O2)C=C(C=C1)C(=O)NC1=C(C)C=C(C=C1C)C(F)(C(F)(F)F)C(F)(F)F | null | 5-bromo-N-[2-(ethylamino)-5-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl]furan-2-carboxamide | null | null | null |
InChI=1S/C26H34ClNO2S2/c1-6-7-9-19(2)16-20(3)32-26(28-21-10-8-11-22(17-21)29-4)14-15-31-25-18-23(30-5)12-13-24(25)27/h8,10-15,17-20H,6-7,9,16H2,1-5H3/b15-14+,28-26? | APIRNNUBIGCQFA-NXXDPUITSA-N | CCCCC(C)CC(C)SC(\C=C\SC1=CC(OC)=CC=C1Cl)=NC1=CC(OC)=CC=C1 | C26H34ClNO2S2 | null | null | (2E)-3-[(2-chloro-5-methoxyphenyl)sulfanyl]-N-(3-methoxyphenyl)-1-[(4-methyloctan-2-yl)sulfanyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C23H18FN3O4/c1-14-5-6-18(28)12-20(14)31-23(30)19-13-26-21(15-7-9-25-10-8-15)27(22(19)29)17-4-2-3-16(24)11-17/h2-4,7-14H,5-6H2,1H3 | APIUUQARTZBBJK-UHFFFAOYSA-N | CC1CCC(=O)C=C1OC(=O)C1=CN=C(N(C2=CC(F)=CC=C2)C1=O)C1=CC=NC=C1 | C23H18FN3O4 | null | null | 6-methyl-3-oxocyclohex-1-en-1-yl 1-(3-fluorophenyl)-6-oxo-2-(pyridin-4-yl)-1,6-dihydropyrimidine-5-carboxylate | null | null | null |
InChI=1S/C25H22ClF2N3O/c1-4-16(2)5-6-18-7-9-21(22(26)11-18)25(17(3)19-13-29-15-30-14-19)31-32-24-10-8-20(27)12-23(24)28/h7-17H,4H2,1-3H3 | APIUXYUWPMACAR-UHFFFAOYSA-N | CCC(C)C#CC1=CC(Cl)=C(C=C1)C(=NOC1=C(F)C=C(F)C=C1)C(C)C1=CN=CN=C1 | C25H22ClF2N3O | null | null | {1-[2-chloro-4-(3-methylpent-1-yn-1-yl)phenyl]-2-(pyrimidin-5-yl)propylidene}(2,4-difluorophenoxy)amine | null | null | null |
InChI=1S/C15H14N4/c16-15(17)18-9-12-10-5-1-3-7-13(10)19-14-8-4-2-6-11(12)14/h1-8H,9H2,(H4,16,17,18) | APJGXARVKBDVLL-UHFFFAOYSA-N | NC(=N)NCC1=C2C=CC=CC2=NC2=C1C=CC=C2 | C15H14N4 | null | null | N-[(acridin-9-yl)methyl]guanidine | null | null | null |
InChI=1S/C25H23ClF2N4/c1-24(2,3)13-12-18-4-8-20(9-5-18)23(25(27,28)21-15-29-17-30-16-21)32-31-14-19-6-10-22(26)11-7-19/h4-11,15-17,31H,14H2,1-3H3 | APJLIHIMEABGPN-UHFFFAOYSA-N | CC(C)(C)C#CC1=CC=C(C=C1)C(=NNCC1=CC=C(Cl)C=C1)C(F)(F)C1=CN=CN=C1 | C25H23ClF2N4 | CC(C)(C)C#CC1=CC=C(C=C1)C(=NNCC1=CC=C(Cl)C=C1)C(F)(F)C1=CN=CN=C1 | null | 5-(2-{2-[(4-chlorophenyl)methyl]hydrazin-1-ylidene}-2-[4-(3,3-dimethylbut-1-yn-1-yl)phenyl]-1,1-difluoroethyl)pyrimidine | null | null | null |
InChI=1S/C25H27BrN6O3/c1-4-6-23-27-24(34-3)14-31(23)17-11-12-22(18(13-17)16-9-10-16)35-15-19-20(26)7-5-8-21(19)32-25(33)30(2)28-29-32/h5,7-8,11-14,16H,4,6,9-10,15H2,1-3H3 | APJOEMZFNQZRHI-UHFFFAOYSA-N | CCCC1=NC(OC)=CN1C1=CC(C2CC2)=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1 | C25H27BrN6O3 | null | null | 1-(3-bromo-2-{[2-cyclopropyl-4-(4-methoxy-2-propyl-1H-imidazol-1-yl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C26H18BNO2/c29-27(30)18-15-13-17(14-16-18)25-26(23-11-5-6-12-24(23)28-25)21-9-3-1-7-19(21)20-8-2-4-10-22(20)26/h1-16,29-30H | APJRWWPXRCDNFZ-UHFFFAOYSA-N | OB(O)C1=CC=C(C=C1)C1=NC2=CC=CC=C2C11C2=CC=CC=C2C2=CC=CC=C12 | C26H18BNO2 | null | null | (4-{spiro[fluorene-9,3'-indol]-2'-yl}phenyl)boronic acid | null | null | null |
InChI=1S/C15H26N2O2/c1-13(2,3)19-12(18)17-15(6)9-7-11(8-10-16)14(15,4)5/h11H,7-9H2,1-6H3,(H,17,18)/t11-,15-/m0/s1 | APJSSGREPBDZRA-NHYWBVRUSA-N | C[C@@]1(CC[C@H](C1(C)C)CC#N)NC(=O)OC(C)(C)C | C15H26N2O2 | CC1(C(CCC1(C)NC(=O)OC(C)(C)C)CC#N)C | tert-butyl N-[(1S,3S)-3-(cyanomethyl)-1,2,2-trimethylcyclopentyl]carbamate | tert-butyl N-[(1S,3S)-3-(cyanomethyl)-1,2,2-trimethylcyclopentyl]carbamate | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001563","CHEMONTID:0001162","CHEMONTID:0000362","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Monocyclic monoterpenoid","11-noriridane monoterpenoid","Carbamic acid ester","Nitrile","Carbonitrile","Organic nitrogen compound","Orga... | {"in":1,"wo":2,"ca":1,"us":2} | null |
InChI=1S/C23H20F2N2O3/c1-2-10-30-23(29)20(14-27)22(28)12-18(17-8-3-4-9-21(17)25)19(13-26)15-6-5-7-16(24)11-15/h3-9,11,18-20H,2,10,12H2,1H3/t18-,19+,20?/m0/s1 | APJUYANPYFPKTF-LQLPVROFSA-N | CCCOC(=O)C(C#N)C(=O)C[C@H]([C@H](C#N)C1=CC(F)=CC=C1)C1=C(F)C=CC=C1 | C23H20F2N2O3 | null | null | propyl (5R,6S)-2,6-dicyano-5-(2-fluorophenyl)-6-(3-fluorophenyl)-3-oxohexanoate | null | null | null |
InChI=1S/C17H20N4O4/c1-4-24-16(22)13(10-18)14(19)15(17(23)25-5-2)21-20-12-8-6-11(3)7-9-12/h6-9,20H,4-5,19H2,1-3H3 | APKCVOYOAJUPLN-UHFFFAOYSA-N | CCOC(=O)C(=NNC1=CC=C(C)C=C1)C(N)=C(C#N)C(=O)OCC | C17H20N4O4 | null | null | 1,5-diethyl 3-amino-2-cyano-4-[2-(4-methylphenyl)hydrazin-1-ylidene]pent-2-enedioate | null | null | null |
InChI=1S/C28H41N7O6/c1-17(27(39)35-13-7-11-23(35)28(40)41)32-26(38)22(14-18-15-31-20-9-4-3-8-19(18)20)34-25(37)21(10-5-6-12-29)33-24(36)16-30-2/h3-4,8-9,15,17,21-23,30-31H,5-7,10-14,16,29H2,1-2H3,(H,32,38)(H,33,36)(H,34,37)(H,40,41)/t17-,21-,22-,23-/m0/s1 | APKIYLFQYGIGMK-ZMVGRULKSA-N | CNCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O | C28H41N7O6 | null | null | (2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[2-(methylamino)acetamido]hexanamido]-3-(1H-indol-3-yl)propanamido]propanoyl]pyrrolidine-2-carboxylic acid | null | null | null |
InChI=1S/C19H27N5O2/c1-13-9-10-14(24(13)18(25)26-19(2,3)4)12-16-21-17(22-23(16)5)15-8-6-7-11-20-15/h6-8,11,13-14H,9-10,12H2,1-5H3/t13-,14-/m0/s1 | APKOQLVXTUALHF-ZCWZLOQUSA-N | C[C@H]1CC[C@@H](CC2=NC(=NN2C)C2=CC=CC=N2)N1C(=O)OC(C)(C)C | C19H27N5O2 | null | null | tert-butyl (2S,5S)-2-methyl-5-{[1-methyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidine-1-carboxylate | null | null | null |
InChI=1S/C25H33N5O3/c1-4-12-25(3)21-20(15-32-25)23(30-13-18-10-11-19(14-30)33-18)29-22(28-21)16-6-8-17(9-7-16)27-24(31)26-5-2/h6-9,18-19H,4-5,10-15H2,1-3H3,(H2,26,27,31)/t18?,19?,25-/m1/s1 | APKOZFOZLDVLFN-ZPHNUYGRSA-N | CCC[C@@]1(C)OCC2=C(N=C(N=C12)C1=CC=C(NC(=O)NCC)C=C1)N1CC2CCC(C1)O2 | C25H33N5O3 | CCCC1(C)OCC2=C(N=C(N=C12)C1=CC=C(NC(=O)NCC)C=C1)N1CC2CCC(C1)O2 | null | 3-ethyl-1-{4-[(7R)-7-methyl-4-{8-oxa-3-azabicyclo[3.2.1]octan-3-yl}-7-propyl-5H,7H-furo[3,4-d]pyrimidin-2-yl]phenyl}urea | null | null | null |
InChI=1S/C23H25N3O3.2ClH/c1-29-21-9-7-18(19-8-10-22(28)24-23(19)21)20(27)16-26-13-11-25(12-14-26)15-17-5-3-2-4-6-17;;/h2-10H,11-16H2,1H3,(H,24,28);2*1H | APKUBWUINZXUCF-UHFFFAOYSA-N | COC1=C2NC(=O)C=CC2=C(C=C1)C(=O)CN1CCN(CC2=CC=CC=C2)CC1.Cl.Cl | C23H27Cl2N3O3 | null | null | 5-[2-(4-benzylpiperazin-1-yl)acetyl]-8-methoxy-1,2-dihydroquinolin-2-one dihydrochloride | null | null | null |
InChI=1S/C17H15BrN8O2S/c1-11-4-3-5-13(26-17(27)25(2)23-24-26)12(11)10-28-16(29-9-8-19)20-15-7-6-14(18)21-22-15/h3-7H,9-10H2,1-2H3 | APKVQXMNXJMNKC-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC(SCC#N)=NC2=CC=C(Br)N=N2)C(C)=CC=C1 | C17H15BrN8O2S | null | null | 2-({[(6-bromopyridazin-3-yl)imino]({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy})methyl}sulfanyl)acetonitrile | null | null | null |
InChI=1S/C20H19ClN2O6/c1-28-10-23-17(11-5-3-6-12(9-11)29-2)19(21)22-16(20(23)27)18(26)15-13(24)7-4-8-14(15)25/h3,5-6,9,24H,4,7-8,10H2,1-2H3 | APKWDNCHGHGLCA-UHFFFAOYSA-N | COCN1C(=O)C(=NC(Cl)=C1C1=CC(OC)=CC=C1)C(=O)C1=C(O)CCCC1=O | C20H19ClN2O6 | null | null | 5-chloro-3-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-1-(methoxymethyl)-6-(3-methoxyphenyl)-1,2-dihydropyrazin-2-one | null | null | null |
InChI=1S/C14H15F2NO.ClH/c1-17-3-2-8-4-13(18)14-10(11(8)7-17)5-9(15)6-12(14)16;/h5-6,8,11H,2-4,7H2,1H3;1H/t8-,11+;/m1./s1 | APKYJZMZFUGCSF-COUDNXPOSA-N | Cl.[H][C@]12CCN(C)C[C@]1([H])C1=CC(F)=CC(F)=C1C(=O)C2 | C14H16ClF2NO | null | null | (4aR,10bS)-7,9-difluoro-2-methyl-1H,2H,3H,4H,4aH,5H,6H,10bH-benzo[h]isoquinolin-6-one hydrochloride | null | null | null |
InChI=1S/C20H29FN2O2/c1-4-17-18(11-9-7-5-6-8-10-13-21)23-16(3)15(2)20(17)25-19(24)12-14-22/h4-13H2,1-3H3 | APKZVZCUMFXINW-UHFFFAOYSA-N | CCC1=C(CCCCCCCCF)N=C(C)C(C)=C1OC(=O)CC#N | C20H29FN2O2 | null | null | 3-ethyl-2-(8-fluorooctyl)-5,6-dimethylpyridin-4-yl 2-cyanoacetate | null | null | null |
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