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/C25H25N7O6S/c1-27-25(35)38-15-20-19-9-11-30(21-8-7-18(14-28-21)31-10-2-3-12-39(31,36)37)24(34)22(19)32(29-20)17-6-4-5-16(13-17)23(26)33/h4-9,11,13-14H,2-3,10,12,15H2,1H3,(H2,26,33)(H,27,35) | APVQEIUKEDHKKZ-UHFFFAOYSA-N | CNC(=O)OCC1=NN(C2=C1C=CN(C2=O)C1=CC=C(C=N1)N1CCCC[S]1(=O)=O)C1=CC(=CC=C1)C(N)=O | C25H25N7O6S | null | null | [1-(3-carbamoylphenyl)-6-[5-(1,1-dioxo-1λ⁶,2-thiazinan-2-yl)pyridin-2-yl]-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-3-yl]methyl N-methylcarbamate | null | null | null |
InChI=1S/C22H21F3N4O/c23-22(24,25)16-7-8-17-19-18(16)21(30)27-10-11-29(19)20(28-17)14-5-3-13(4-6-14)15-2-1-9-26-12-15/h3-8,15,26H,1-2,9-12H2,(H,27,30) | APVTXPUVGMGYKU-UHFFFAOYSA-N | FC(F)(F)C1=CC=C2N=C(N3CCNC(=O)C1=C23)C1=CC=C(C=C1)C1CCCNC1 | C22H21F3N4O | null | null | 2-[4-(piperidin-3-yl)phenyl]-7-(trifluoromethyl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-9-one | null | null | null |
InChI=1S/C20H22N4O4.C5H5Cl3N2OS/c1-13-5-6-15(11-14(13)12-21-20(25)28-4)24-10-9-17(23-24)16-7-8-18(26-2)22-19(16)27-3;1-2-11-4-9-3(10-12-4)5(6,7)8/h5-11H,12H2,1-4H3,(H,21,25);2H2,1H3 | APVVVKVGECVBAJ-UHFFFAOYSA-N | CCOC1=NC(=NS1)C(Cl)(Cl)Cl.COC(=O)NCC1=C(C)C=CC(=C1)N1C=CC(=N1)C1=C(OC)N=C(OC)C=C1 | C25H27Cl3N6O5S | null | null | 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole; methyl N-({5-[3-(2,6-dimethoxypyridin-3-yl)-1H-pyrazol-1-yl]-2-methylphenyl}methyl)carbamate | null | null | null |
InChI=1S/C20H14Br2F2N2O3/c1-2-7-28-18(27)9-14(13-5-3-4-6-16(13)21)15(10-25)12-8-17(22)19(26-11-12)29-20(23)24/h1,3-6,8,11,14-15,20H,7,9H2/t14-,15-/m1/s1 | APVWSSSZRWWJFG-PTTDRDKLSA-N | FC(F)OC1=NC=C(C=C1Br)[C@@H](C#N)[C@H](CC(=O)OCC#C)C1=C(Br)C=CC=C1 | C20H14Br2F2N2O3 | null | null | prop-2-yn-1-yl (3S,4S)-4-[5-bromo-6-(difluoromethoxy)pyridin-3-yl]-3-(2-bromophenyl)-4-cyanobutanoate | null | null | null |
InChI=1S/C8H11N3O/c1-6(12)11(2)7-4-3-5-10-8(7)9/h3-5H,1-2H3,(H2,9,10) | APWDXJBGRCUFGU-UHFFFAOYSA-N | CN(C(C)=O)C1=C(N)N=CC=C1 | C8H11N3O | null | null | N-(2-aminopyridin-3-yl)-N-methylacetamide | null | null | null |
InChI=1S/C9H10ClNO2/c1-2-5-13-7-3-4-8(9(10)12)11-6-7/h3-4,6H,2,5H2,1H3 | APWFUHQDTCLJRM-UHFFFAOYSA-N | CCCOC1=CC=C(N=C1)C(Cl)=O | C9H10ClNO2 | null | null | 5-propoxypyridine-2-carbonyl chloride | null | null | null |
InChI=1S/C16H17Br/c1-16(2,3)12-8-11-5-4-10-6-7-14(17)13(9-12)15(10)11/h6-9H,4-5H2,1-3H3 | APWHCPOIEJEFCI-UHFFFAOYSA-N | CC(C)(C)C1=CC2=C3C(CC2)=CC=C(Br)C3=C1 | C16H17Br | CC(C)(C)C1=CC2=C3C(CC2)=CC=C(Br)C3=C1 | null | 6-bromo-4-tert-butyl-1,2-dihydroacenaphthylene | null | null | null |
InChI=1S/C16H13F7N4/c17-10-2-1-6-3-7(4-8(6)11(10)18)12(13(19)20)26-15-25-5-9(14(24)27-15)16(21,22)23/h1-2,5,7,12-13H,3-4H2,(H3,24,25,26,27) | APWIGJRVMNXSFR-UHFFFAOYSA-N | NC1=NC(NC(C(F)F)C2CC3=CC=C(F)C(F)=C3C2)=NC=C1C(F)(F)F | C16H13F7N4 | null | null | N2-[1-(4,5-difluoro-2,3-dihydro-1H-inden-2-yl)-2,2-difluoroethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine | null | null | null |
InChI=1S/C21H16ClF7N4O/c1-3-32(2)15-10-17(34)33(12-4-5-13(14(22)9-12)20(24,25)26)31-19(15)18(23)11-6-7-30-16(8-11)21(27,28)29/h4-10,18H,3H2,1-2H3 | APWJANLWMAKEPO-UHFFFAOYSA-N | CCN(C)C1=CC(=O)N(N=C1C(F)C1=CC=NC(=C1)C(F)(F)F)C1=CC(Cl)=C(C=C1)C(F)(F)F | C21H16ClF7N4O | null | null | 2-[3-chloro-4-(trifluoromethyl)phenyl]-5-[ethyl(methyl)amino]-6-{fluoro[2-(trifluoromethyl)pyridin-4-yl]methyl}-2,3-dihydropyridazin-3-one | null | null | null |
InChI=1S/C33H37N3O5S/c1-33(2)18-26(37)29(28(19-33)42-23-13-6-5-7-14-23)30(38)25-20-34-31(24-15-8-9-16-27(24)40-3)36(32(25)39)22-12-10-11-21(17-22)35-41-4/h5-9,13-16,20,22,28,37H,10-12,17-19H2,1-4H3 | APWJZQCYTKDHQL-UHFFFAOYSA-N | CON=C1CCCC(C1)N1C(=O)C(=CN=C1C1=C(OC)C=CC=C1)C(=O)C1=C(O)CC(C)(C)CC1SC1=CC=CC=C1 | C33H37N3O5S | null | null | 5-[2-hydroxy-4,4-dimethyl-6-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-3-[3-(methoxyimino)cyclohexyl]-2-(2-methoxyphenyl)-3,4-dihydropyrimidin-4-one | null | null | null |
InChI=1S/C26H32O4/c1-14-12-21(13-15(2)24(14)30-26(8,9)25(28)29)10-11-22(27)23-19(6)17(4)16(3)18(5)20(23)7/h10-13H,1-9H3,(H,28,29) | APWKBHYZOIQICT-UHFFFAOYSA-N | CC1=CC(=CC(=C1OC(C)(C)C(=O)O)C)C=CC(=O)C2=C(C(=C(C(=C2C)C)C)C)C | C26H32O4 | CC1=CC(=CC(=C1OC(C)(C)C(=O)O)C)C=CC(=O)C2=C(C(=C(C(=C2C)C)C)C)C | 2-[2,6-dimethyl-4-[3-oxo-3-(2,3,4,5,6-pentamethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid | 2-{2,6-dimethyl-4-[3-oxo-3-(2,3,4,5,6-pentamethylphenyl)prop-1-en-1-yl]phenoxy}-2-methylpropanoic acid | {"alternativeParents":["CHEMONTID:0000476","CHEMONTID:0000417","CHEMONTID:0004209","CHEMONTID:0000037","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0003670","CHEMONTID:0000128","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:000415... | null | null |
InChI=1S/C23H27ClN4O3/c24-21-16-17(4-9-22(21)25-18-5-7-20(8-6-18)28(30)31)23(29)27-14-10-19(11-15-27)26-12-2-1-3-13-26/h4-9,16,19,25H,1-3,10-15H2 | APWYLDLKFLIDGA-UHFFFAOYSA-N | C1CCN(CC1)C2CCN(CC2)C(=O)C3=CC(=C(C=C3)NC4=CC=C(C=C4)[N+](=O)[O-])Cl | C23H27ClN4O3 | O=C(c1ccc(Nc2ccc([N+](=O)[O-])cc2)c(Cl)c1)N1CCC(N2CCCCC2)CC1 | [3-chloro-4-(4-nitroanilino)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone | 4-{[1,4'-bipiperidine]-1'-carbonyl}-2-chloro-N-(4-nitrophenyl)aniline | {"alternativeParents":["CHEMONTID:0002621","CHEMONTID:0003099","CHEMONTID:0001917","CHEMONTID:0000178","CHEMONTID:0000036","CHEMONTID:0000284","CHEMONTID:0004612","CHEMONTID:0002357","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0001508","CHEMONTID:000413... | null | null |
InChI=1S/C20H16F8N2O3S/c21-18(22,16-5-4-13(10-29-16)19(23,24)25)15-3-1-2-12-11-30(8-6-14(12)15)17(31)7-9-34(32,33)20(26,27)28/h1-5,10H,6-9,11H2 | APWZLKYXQNFCDF-UHFFFAOYSA-N | C1CN(CC2=C1C(=CC=C2)C(C3=NC=C(C=C3)C(F)(F)F)(F)F)C(=O)CCS(=O)(=O)C(F)(F)F | C20H16F8N2O3S | C1CN(CC2=C1C(=CC=C2)C(C3=NC=C(C=C3)C(F)(F)F)(F)F)C(=O)CCS(=O)(=O)C(F)(F)F | 1-[5-[difluoro-[5-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(trifluoromethylsulfonyl)propan-1-one | 1-(5-{difluoro[5-(trifluoromethyl)pyridin-2-yl]methyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-trifluoromethanesulfonylpropan-1-one | null | null | null |
InChI=1S/C25H26F3N3/c1-15-10-22(23-29-14-18-13-24(3,4)9-8-20(18)31-23)30-21(16(15)2)12-17-6-5-7-19(11-17)25(26,27)28/h5-7,10-11,14H,8-9,12-13H2,1-4H3 | APXLMBKLVANPGS-UHFFFAOYSA-N | CC1=C(C)C(CC2=CC(=CC=C2)C(F)(F)F)=NC(=C1)C1=NC=C2CC(C)(C)CCC2=N1 | C25H26F3N3 | null | null | 2-(4,5-dimethyl-6-{[3-(trifluoromethyl)phenyl]methyl}pyridin-2-yl)-6,6-dimethyl-5,6,7,8-tetrahydroquinazoline | null | null | null |
InChI=1S/C11H13ClO2/c1-4-10(13)8-5-7(2)11(14-3)9(12)6-8/h5-6H,4H2,1-3H3 | APXNRWLTDHRCOJ-UHFFFAOYSA-N | CCC(=O)C1=CC(=C(C(=C1)C)OC)Cl | C11H13ClO2 | CCC(=O)C1=CC(=C(C(=C1)C)OC)Cl | 1-(3-chloro-4-methoxy-5-methylphenyl)propan-1-one | 1-(3-chloro-4-methoxy-5-methylphenyl)propan-1-one | {"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0000138","CHEMONTID:0001091","CHEMONTID:0001099","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004298","... | {"cn":2,"ep":1,"us":2} | null |
InChI=1S/C15H24O/c1-4-5-6-7-14(16)12-9-8-11-10-13(12)15(11,2)3/h4-5,9,11,13-14,16H,6-8,10H2,1-3H3/b5-4+/t11-,13-,14+/m0/s1 | APXNXTLSXDCDJU-BGTUOCILSA-N | [H][C@@]12C[C@@]([H])(C(=CC1)[C@H](O)CC\C=C\C)C2(C)C | C15H24O | [H]C12CC([H])(C(=CC1)C(O)CCC=CC)C2(C)C | null | (1R,4E)-1-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]hex-4-en-1-ol | null | null | null |
InChI=1S/C21H19F6N5O/c1-10-7-13(32-15(19(24)25)9-14(31-32)18(22)23)4-3-12(10)8-11(2)30-21(33)17-16(20(26)27)28-5-6-29-17/h3-7,9,11,18-20H,8H2,1-2H3,(H,30,33) | APXPICWDBJMTAR-UHFFFAOYSA-N | CC(CC1=C(C)C=C(C=C1)N1N=C(C=C1C(F)F)C(F)F)NC(=O)C1=NC=CN=C1C(F)F | C21H19F6N5O | null | null | N-(1-{4-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]-2-methylphenyl}propan-2-yl)-3-(difluoromethyl)pyrazine-2-carboxamide | null | null | null |
InChI=1S/C79H121N23O26S3/c1-6-40(4)63(102-76(125)58(37-130)101-74(123)55(34-105)98-67(116)46(13-10-23-85-79(82)83)91-64(113)45(80)32-103)77(126)99-56(35-106)73(122)94-50(27-42-14-16-44(107)17-15-42)65(114)86-31-61(110)90-51(26-41-11-8-7-9-12-41)71(120)95-52(28-43-29-84-38-88-43)72(121)92-47(18-20-59(81)108)69(118)97-54... | APXXTFRGLFVQPO-WOVWONQZSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O | C79H121N23O26S3 | null | null | (2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-3-sulfanylpropanamido]-3-methylpentanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-3-ph... | null | null | null |
InChI=1S/C43H36O4S2Se2/c44-17-19-46-32-9-5-30(6-10-32)42(34-15-23-50-38(34)25-39-35(42)16-24-51-39)26-28-1-3-29(4-2-28)27-43(31-7-11-33(12-8-31)47-20-18-45)36-13-21-48-40(36)41-37(43)14-22-49-41/h1-16,21-24,44-45H,17-20,25-27H2 | APYAUPNGBYYRER-UHFFFAOYSA-N | OCCOC1=CC=C(C=C1)C1(CC2=CC=C(CC3(C4=C(CC5=C3C=C[Se]5)[Se]C=C4)C3=CC=C(OCCO)C=C3)C=C2)C2=C(SC=C2)C2=C1C=CS2 | C43H36O4S2Se2 | null | null | 2-[4-(7-{[4-({8-[4-(2-hydroxyethoxy)phenyl]-4,12-diselenatricyclo[7.3.0.0³,⁷]dodeca-1(9),3(7),5,10-tetraen-8-yl}methyl)phenyl]methyl}-3,11-dithiatricyclo[6.3.0.0²,⁶]undeca-1(8),2(6),4,9-tetraen-7-yl)phenoxy]ethan-1-ol | null | null | null |
InChI=1S/C16H15BrN2O3/c1-7-5-6-10-11(8(7)2)12(15(17)22-10)13-14(20)9(3)18-19(4)16(13)21/h5-6,20H,1-4H3 | APYCNMFUWNZJKY-UHFFFAOYSA-N | CN1N=C(C)C(O)=C(C2=C(Br)OC3=CC=C(C)C(C)=C23)C1=O | C16H15BrN2O3 | null | null | 4-(2-bromo-4,5-dimethyl-1-benzofuran-3-yl)-5-hydroxy-2,6-dimethyl-2,3-dihydropyridazin-3-one | null | null | null |
InChI=1S/C14H13NO6S/c1-20-9-5-3-4-8(12(9)21-2)6-10-13(18)15(7-11(16)17)14(19)22-10/h3-6H,7H2,1-2H3,(H,16,17)/b10-6- | APYCTGXYMOLJGP-POHAHGRESA-N | COC1=CC=CC(=C1OC)/C=C\2/C(=O)N(C(=O)S2)CC(=O)O | C14H13NO6S | COC1=CC=CC(=C1OC)C=C2C(=O)N(C(=O)S2)CC(=O)O | 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid | 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid | {"intermediateNodes":["CHEMONTID:0000347"],"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000228","CHEMONTID:0000128","CHEMONTID:0003033","CHEMONTID:0001368","CHEMONTID:0000364","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:0001137","CHEMONTID:0000278","CHEMONTID:0001... | null | null |
InChI=1S/C25H20BrF3N6OS/c1-14(34(2)23(36)15-8-17(10-18(26)9-15)24(13-31)5-6-24)21-19(12-30)22(37-3)33-35(21)20-11-16(4-7-32-20)25(27,28)29/h4,7-11,14H,5-6H2,1-3H3/t14-/m1/s1 | APYDQDCVJKIKKA-CQSZACIVSA-N | CSC1=NN(C([C@@H](C)N(C)C(=O)C2=CC(Br)=CC(=C2)C2(CC2)C#N)=C1C#N)C1=CC(=CC=N1)C(F)(F)F | C25H20BrF3N6OS | null | null | 3-bromo-N-[(1R)-1-[4-cyano-3-(methylsulfanyl)-1-[4-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-5-yl]ethyl]-5-(1-cyanocyclopropyl)-N-methylbenzamide | null | null | null |
InChI=1S/C16H21NO2S/c1-4-5-9-20-13-10-14(18)17(16(13)19)15-11(2)7-6-8-12(15)3/h6-8,13H,4-5,9-10H2,1-3H3 | APYGORLEUOLHJB-UHFFFAOYSA-N | CCCCSC1CC(=O)N(C1=O)C1=C(C)C=CC=C1C | C16H21NO2S | CCCCSC1CC(=O)N(C1=O)C1=C(C)C=CC=C1C | null | 3-(butylsulfanyl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione | null | null | null |
InChI=1S/C25H31FN2O2S2/c1-4-19(2)10-5-6-11-20(3)32-25(27-24-15-8-7-14-23(24)26)16-17-31-22-13-9-12-21(18-22)28(29)30/h7-9,12-20H,4-6,10-11H2,1-3H3/b17-16+,27-25? | APYHMCUSZGQBCG-AVDMPCRDSA-N | CCC(C)CCCCC(C)SC(\C=C\SC1=CC(=CC=C1)[N](=O)=O)=NC1=C(F)C=CC=C1 | C25H31FN2O2S2 | null | null | (2E)-N-(2-fluorophenyl)-1-[(7-methylnonan-2-yl)sulfanyl]-3-[(3-nitrophenyl)sulfanyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C25H27ClO4S/c1-3-16-10-11-17(18-7-4-5-8-21(18)26)13-20(16)24-22(27)14-19(25(24)28)15(2)23-9-6-12-31(23,29)30/h4-5,7-8,10-11,13,15,19,23,27H,3,6,9,12,14H2,1-2H3 | APYJTVLVTJPBHK-UHFFFAOYSA-N | CCC1=C(C=C(C=C1)C1=C(Cl)C=CC=C1)C1=C(O)CC(C(C)C2CCC[S]2(=O)=O)C1=O | C25H27ClO4S | null | null | 2-[1-(3-{2'-chloro-4-ethyl-[1,1'-biphenyl]-3-yl}-4-hydroxy-2-oxocyclopent-3-en-1-yl)ethyl]-1λ⁶-thiolane-1,1-dione | null | null | null |
InChI=1S/C33H56O5Si/c1-20-16-26(36-22(3)34)29-32(9)15-13-14-31(7,8)28(32)27(38-39(11,12)30(4,5)6)19-33(29,10)37-25-17-21(2)24(35)18-23(20)25/h17,23-29,35H,1,13-16,18-19H2,2-12H3/t23-,24+,25-,26+,27+,28+,29-,32+,33-/m1/s1 | APYMVROSTKKFKY-MGXUPDEMSA-N | [H][C@]12C[C@H](O)C(C)=C[C@@]1([H])O[C@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])[C@H](CC2=C)OC(C)=O | C33H56O5Si | [H]C12CC(O)C(C)=CC1([H])OC1(C)CC(O[Si](C)(C)C(C)(C)C)C3([H])C(C)(C)CCCC3(C)C1([H])C(CC2=C)OC(C)=O | null | (1R,3R,6S,8R,11S,12S,13S,18S,19S)-19-[(tert-butyldimethylsilyl)oxy]-6-hydroxy-1,5,13,17,17-pentamethyl-9-methylidene-2-oxatetracyclo[10.8.0.0³,⁸.0¹³,¹⁸]icos-4-en-11-yl acetate | null | null | null |
InChI=1S/C19H18N2O/c1-21(2)18-11-9-17(10-12-18)20-19(22)16-8-7-14-5-3-4-6-15(14)13-16/h3-13H,1-2H3,(H,20,22) | APYNYECXMFAKNM-UHFFFAOYSA-N | CN(C)C1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C=C2 | C19H18N2O | CN(C)C1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C=C2 | N-[4-(dimethylamino)phenyl]naphthalene-2-carboxamide | N-[4-(dimethylamino)phenyl]naphthalene-2-carboxamide | {"intermediateNodes":["CHEMONTID:0002349"],"alternativeParents":["CHEMONTID:0004712","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Naphthalene-2-carboxanilide","Aromatic anilide","Tertiary... | null | null |
InChI=1S/C15H11F3IN5O3/c1-24-7-23-12(13(24)27-15(16,17)18)11-10(3-9(25-2)6-20-11)26-14-21-4-8(19)5-22-14/h3-7H,1-2H3 | APYSYFRSNALWNG-UHFFFAOYSA-N | COC1=CC(OC2=NC=C(I)C=N2)=C(N=C1)C1=C(OC(F)(F)F)N(C)C=N1 | C15H11F3IN5O3 | COC1=CC(OC2=NC=C(I)C=N2)=C(N=C1)C1=C(OC(F)(F)F)N(C)C=N1 | null | 5-iodo-2-({5-methoxy-2-[1-methyl-5-(trifluoromethoxy)-1H-imidazol-4-yl]pyridin-3-yl}oxy)pyrimidine | null | null | null |
InChI=1S/C14H8Cl2F2N2O3/c15-7-3-8(18)11(6-2-10(16)23-12(6)7)20-13(21)9-1-5(17)4-19(9)14(20)22/h2-3,5,9H,1,4H2 | APYYNSRXMIMDMN-UHFFFAOYSA-N | FC1CC2N(C1)C(=O)N(C2=O)C1=C2C=C(Cl)OC2=C(Cl)C=C1F | C14H8Cl2F2N2O3 | null | null | 2-(2,7-dichloro-5-fluoro-1-benzofuran-4-yl)-6-fluoro-hexahydro-1H-pyrrolo[1,2-c]imidazole-1,3-dione | null | null | null |
InChI=1S/C23H22F4N4O3S/c1-4-35(33,34)17-9-15(13-6-5-7-14(8-13)18(24)25)10-28-20(17)30-12-23(2,3)31-16(19(26)27)11-29-21(31)22(30)32/h5-11,18-19H,4,12H2,1-3H3 | APZADLVUGAGMPQ-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=CC(=C1)C1=CC(=CC=C1)C(F)F)N1CC(C)(C)N2C(=CN=C2C1=O)C(F)F | C23H22F4N4O3S | null | null | 3-(difluoromethyl)-7-{5-[3-(difluoromethyl)phenyl]-3-(ethanesulfonyl)pyridin-2-yl}-5,5-dimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazin-8-one | null | null | null |
InChI=1S/C23H27N7O4/c1-4-25-14-21(31)29(2)17-8-9-20(26-13-17)27-22(32)19-11-18(23(33)34-3)28-30(19)16-7-5-6-15(10-16)12-24/h5-11,13,25H,4,12,14,24H2,1-3H3,(H,26,27,32) | APZCKGQQVPPHFS-UHFFFAOYSA-N | CCNCC(=O)N(C)C1=CC=C(NC(=O)C2=CC(=NN2C2=CC(CN)=CC=C2)C(=O)OC)N=C1 | C23H27N7O4 | null | null | methyl 1-[3-(aminomethyl)phenyl]-5-({5-[2-(ethylamino)-N-methylacetamido]pyridin-2-yl}carbamoyl)-1H-pyrazole-3-carboxylate | null | null | null |
InChI=1S/C20H20FN5O4/c21-12-4-1-5-13-15(12)25(9-11-3-2-8-29-11)18(27)16-14(22-10-26(13)16)17-23-19(24-30-17)20(28)6-7-20/h1,4-5,10-11,14,16,28H,2-3,6-9H2 | APZCXDYNEJJEEN-UHFFFAOYSA-N | OC1(CC1)C1=NOC(=N1)C1N=CN2C1C(=O)N(CC1CCCO1)C1=C(F)C=CC=C21 | C20H20FN5O4 | C1CC(OC1)CN2C(=O)C3C(N=CN3C4=C2C(=CC=C4)F)C5=NC(=NO5)C6(CC6)O | 6-fluoro-3-[3-(1-hydroxycyclopropyl)-1,2,4-oxadiazol-5-yl]-5-(oxolan-2-ylmethyl)-3,3a-dihydroimidazo[1,5-a]quinoxalin-4-one | 6-fluoro-3-[3-(1-hydroxycyclopropyl)-1,2,4-oxadiazol-5-yl]-5-[(oxolan-2-yl)methyl]-3H,3aH,4H,5H-imidazo[1,5-a]quinoxalin-4-one | null | {"wo":1} | null |
InChI=1S/2C22H18O6.C13H14N2.2Zn/c2*23-21(24)15-5-9-19(10-6-15)27-13-17-3-1-2-4-18(17)14-28-20-11-7-16(8-12-20)22(25)26;1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13;;/h2*1-12H,13-14H2,(H,23,24)(H,25,26);4-11H,1-3H2;;/q;;;2*+2/p-4 | APZDICICIQHQMU-UHFFFAOYSA-J | [O-]C(=O)C1=CC=C(OCC2=C(COC3=CC=C(C=C3)C3=[O]/[Zn++]([O-]\C(=[O]/[Zn++][O-]\3)C3=CC=C(OCC4=C(COC5=CC=C(C=C5)C([O-])=O)C=CC=C4)C=C3)[N]3=CC=C(CCCC4=CC=NC=C4)C=C3)C=CC=C2)C=C1 | C57H46N2O12Zn2 | null | null | (3Z,7Z)-4,8-bis[4-({2-[(4-carboxylatophenoxy)methyl]phenyl}methoxy)phenyl]-6-{4-[3-(pyridin-4-yl)propyl]-1λ⁵-pyridin-1-yl}-1λ³-oxa-3λ³-oxa-5λ³-oxa-7λ³-oxa-2,6-dizincacycloocta-3,7-diene-2,2,6,6-tetrakis(ylium)-1,5-diide | null | null | null |
InChI=1S/C21H20F6N4OS/c1-4-12-9-7-8-10-13(12)17(32)30(5-2)16-18(33-6-3)31-11-14(20(22,23)24)15(21(25,26)27)28-19(31)29-16/h7-11H,4-6H2,1-3H3 | APZHBXLPLFPSDO-UHFFFAOYSA-N | CCSC1=C(N=C2N=C(C(=CN12)C(F)(F)F)C(F)(F)F)N(CC)C(=O)C1=C(CC)C=CC=C1 | C21H20F6N4OS | null | null | N,2-diethyl-N-[3-(ethylsulfanyl)-6,7-bis(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]benzamide | null | null | null |
InChI=1S/C33H27F2N2O.BrH/c1-23-33-31(17-18-36(23)20-24-5-3-2-4-6-24)30-16-15-29(38-22-26-9-13-28(35)14-10-26)19-32(30)37(33)21-25-7-11-27(34)12-8-25;/h2-19H,20-22H2,1H3;1H/q+1;/p-1 | APZJDZWUWVRLPM-UHFFFAOYSA-M | [Br-].CC1=C2N(CC3=CC=C(F)C=C3)C3=CC(OCC4=CC=C(F)C=C4)=CC=C3C2=CC=[N+]1CC1=CC=CC=C1 | C33H27BrF2N2O | Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3ccc(F)cc3)cc1n2Cc1ccc(F)cc1.[Br-] | 2-benzyl-7-[(4-fluorophenyl)methoxy]-9-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium;bromide | 2-benzyl-7-[(4-fluorophenyl)methoxy]-9-[(4-fluorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium bromide | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001914","CHEMONTID:0004197","CHEMONTID:0002497","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0001100","CHEMONTID:0004152","CHEMONTID:0001764","CHEMONTID:0001031","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:000... | {"us":3} | null |
InChI=1S/C23H25F6N3O4/c1-14-17(30-11-10-18(14)35-13-22(24,25)26)12-32(31(5)20(34)36-21(2,3)4)19(33)15-8-6-7-9-16(15)23(27,28)29/h6-11H,12-13H2,1-5H3 | APZKCBSJXPNCPY-UHFFFAOYSA-N | CN(N(CC1=C(C)C(OCC(F)(F)F)=CC=N1)C(=O)C1=C(C=CC=C1)C(F)(F)F)C(=O)OC(C)(C)C | C23H25F6N3O4 | null | null | N'-[(tert-butoxy)carbonyl]-N'-methyl-N-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}-2-(trifluoromethyl)benzohydrazide | null | null | null |
InChI=1S/C19H18F5N3O2/c1-11(28)25-9-12-8-15-16(6-7-17(26-15)29-18(20)21)27(10-12)14-4-2-13(3-5-14)19(22,23)24/h2-7,12,18H,8-10H2,1H3,(H,25,28) | APZKNBMLKQASSN-UHFFFAOYSA-N | null | C19H18F5N3O2 | null | N-[[6-(difluoromethoxy)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]methyl]acetamide | N-{[6-(difluoromethoxy)-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl}acetamide | null | null | null |
InChI=1S/C8H5ClN2/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-5H | APZOSGVUMBJPDB-UHFFFAOYSA-N | ClC1=CC2=C(C=C1)N=CN=C2 | C8H5ClN2 | Clc1ccc2ncncc2c1 | 6-chloroquinazoline | 6-chloroquinazoline | {"alternativeParents":["CHEMONTID:0000075","CHEMONTID:0002448","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000485","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat... | {"ep":2,"fr":3,"gb":4,"jp":1,"tw":1,"us":4,"wo":8} | null |
InChI=1S/C6H9N3O3.ClH/c7-5(6(10)11)3-4-1-2-8-9(4)12;/h1-2,5,12H,3,7H2,(H,10,11);1H | APZPGOMSUBIPQM-UHFFFAOYSA-N | Cl.NC(CC1=CC=NN1O)C(O)=O | C6H10ClN3O3 | null | null | 2-amino-3-(1-hydroxy-1H-pyrazol-5-yl)propanoic acid hydrochloride | null | null | null |
InChI=1S/C17H14Cl2FN5/c1-8-5-11-12(6-8)24(11)16-13(9-3-2-4-10(20)14(9)18)15(19)23-17-21-7-22-25(16)17/h2-4,7-8,11-12H,5-6H2,1H3 | APZQFGHOIWVSIR-UHFFFAOYSA-N | CC1CC2C(C1)N2C1=C(C(Cl)=NC2=NC=NN12)C1=C(Cl)C(F)=CC=C1 | C17H14Cl2FN5 | null | null | 6-[5-chloro-6-(2-chloro-3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-methyl-6-azabicyclo[3.1.0]hexane | null | null | null |
InChI=1S/C33H32N2O2/c1-5-34(6-2)25-19-17-24(18-20-25)33(29-15-11-10-14-27(29)32(36)37-33)30-22(4)35(7-3)31-26-13-9-8-12-23(26)16-21-28(30)31/h8-21H,5-7H2,1-4H3 | APZSEBSGLJJREA-UHFFFAOYSA-N | CCN(CC)C1=CC=C(C=C1)C1(OC(=O)C2=CC=CC=C12)C1=C(C)N(CC)C2=C1C=CC1=CC=CC=C21 | C33H32N2O2 | CCN1C(=C(C2=C1C3=CC=CC=C3C=C2)C4(C5=CC=CC=C5C(=O)O4)C6=CC=C(C=C6)N(CC)CC)C | 3-[4-(diethylamino)phenyl]-3-(1-ethyl-2-methylbenzo[g]indol-3-yl)-2-benzofuran-1-one | 3-[4-(diethylamino)phenyl]-3-{1-ethyl-2-methyl-1H-benzo[g]indol-3-yl}-1,3-dihydro-2-benzofuran-1-one | {"alternativeParents":["CHEMONTID:0001873","CHEMONTID:0004196","CHEMONTID:0000023","CHEMONTID:0004197","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0001238","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:000394... | {"ca":1,"us":1} | null |
InChI=1S/C20H32N2O5/c1-4-26-18(25)20(12-8-9-13-20)15-14(17(24)27-22(15)3)16(23)21-19(2)10-6-5-7-11-19/h14-15H,4-13H2,1-3H3,(H,21,23) | APZSPNLVLHXOLH-UHFFFAOYSA-N | CCOC(=O)C1(CCCC1)C1C(C(=O)NC2(C)CCCCC2)C(=O)ON1C | C20H32N2O5 | null | null | ethyl 1-{2-methyl-4-[(1-methylcyclohexyl)carbamoyl]-5-oxo-1,2-oxazolidin-3-yl}cyclopentane-1-carboxylate | null | null | null |
InChI=1S/C20H21N9O6S2/c1-23-11-16(30)27(2)12-9-24-20(25-10-12)28-8-7-13-17(19(28)31)29(26-18(13)37(22,34)35)14-5-3-4-6-15(14)36(21,32)33/h3-10,23H,11H2,1-2H3,(H2,21,32,33)(H2,22,34,35) | APZVIRGJMGGQJK-UHFFFAOYSA-N | CNCC(=O)N(C)C1=CN=C(N=C1)N1C=CC2=C(N(N=C2[S](N)(=O)=O)C2=C(C=CC=C2)[S](N)(=O)=O)C1=O | C20H21N9O6S2 | null | null | N-methyl-2-(methylamino)-N-{2-[7-oxo-3-sulfamoyl-1-(2-sulfamoylphenyl)-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]pyrimidin-5-yl}acetamide | null | null | null |
InChI=1S/C12H13N5O2S2/c1-13-9(18)8(7-5-3-2-4-6-7)14-10(19)15-11-16-17-12(20)21-11/h2-6,8H,1H3,(H,13,18)(H,17,20)(H2,14,15,16,19)/t8-/m0/s1 | APZXMNAVJKZQEI-QMMMGPOBSA-N | CNC(=O)[C@@H](NC(=O)NC1=NNC(=S)S1)C1=CC=CC=C1 | C12H13N5O2S2 | CNC(=O)[C@@H](NC(=O)Nc1n[nH]c(=S)s1)c1ccccc1 | (2S)-N-methyl-2-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]acetamide | (2S)-N-methyl-2-phenyl-2-{[(5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)carbamoyl]amino}acetamide | {"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0002363","CHEMONTID:0004668","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000004","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004... | {"de":1,"jp":1,"wo":1,"ep":2} | null |
InChI=1S/C15H10F2N4OS/c1-8-19-7-15(23-8)21-13(5-14(22)20(21)2)10-3-9(6-18)11(16)4-12(10)17/h3-5,7H,1-2H3 | APZXQQUPXZZJMM-UHFFFAOYSA-N | CN1N(C2=CN=C(C)S2)C(=CC1=O)C1=CC(C#N)=C(F)C=C1F | C15H10F2N4OS | null | null | 2,4-difluoro-5-[1-methyl-2-(2-methyl-1,3-thiazol-5-yl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]benzonitrile | null | null | null |
InChI=1S/C11H16ClFOSi/c1-15(9-12,8-2-7-14)11-5-3-10(13)4-6-11/h3-6,14H,2,7-9H2,1H3 | APZZQXCFBAHHRP-UHFFFAOYSA-N | C[Si](CCl)(CCCO)C1=CC=C(F)C=C1 | C11H16ClFOSi | null | null | 3-[(chloromethyl)(4-fluorophenyl)methylsilyl]propan-1-ol | null | null | null |
InChI=1S/C19H22N2O6S/c1-19(2,3)27-17(22)13-20-28(24,25)16-11-9-14(10-12-16)21-18(23)26-15-7-5-4-6-8-15/h4-12,20H,13H2,1-3H3,(H,21,23) | AQAAPCVWPPYEND-UHFFFAOYSA-N | CC(C)(C)OC(=O)CN[S](=O)(=O)C1=CC=C(NC(=O)OC2=CC=CC=C2)C=C1 | C19H22N2O6S | CC(C)(C)OC(=O)CNS(=O)(=O)C1=CC=C(C=C1)NC(=O)OC2=CC=CC=C2 | tert-butyl 2-[[4-(phenoxycarbonylamino)phenyl]sulfonylamino]acetate | tert-butyl 2-{4-[(phenoxycarbonyl)amino]benzenesulfonamido}acetate | {"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0004714","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0004742","CHEMONTID:0001585","CHEMONTID:0001162","CHEMONTID:0003137","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004... | {"us":2} | null |
InChI=1S/C44H28N4.C8H10.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;1-7-3-5-8(2)6-4-7;/h1-28H;3-6H,1-2H3;/q-2;;+2 | AQACDTUJXMJMER-UHFFFAOYSA-N | CC1=CC=C(C)C=C1.C1=CC2=C(C3=[N]4C(C=C3)=C(C3=CC=C5[N-]3[Zn++]43[N-]2C1=C(C1=[N]3C(C=C1)=C5C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 |c:6,8,15,17,21,32,36,38,43,45,50,52,57,59,64,66,t:1,3,10,12,19,30,41,48,55,62,(4.88,1.33,;6.42,1.33,;7.19,,;8.73,,;9.5,1.33,;11.04,1.33,;8.73,2.67,;7.19,2.67,;5.41,15.85,;4.27,14.71... | C52H38N4Zn | null | null | null | null | null | null |
InChI=1S/C19H13ClF6N4O2/c1-30(2)13-5-3-4-12(27-13)16-28-15(19(24,25)26)14(17(31)29-16)32-9-6-7-11(20)10(8-9)18(21,22)23/h3-8H,1-2H3,(H,28,29,31) | AQAFQQUBQLWUHP-UHFFFAOYSA-N | CN(C)C1=CC=CC(=N1)C2=NC(=C(C(=O)N2)OC3=CC(=C(C=C3)Cl)C(F)(F)F)C(F)(F)F | C19H13ClF6N4O2 | CN(C)C1=CC=CC(=N1)C2=NC(=C(C(=O)N2)OC3=CC(=C(C=C3)Cl)C(F)(F)F)C(F)(F)F | 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-[6-(dimethylamino)-2-pyridinyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one | 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-[6-(dimethylamino)pyridin-2-yl]-6-(trifluoromethyl)-1,4-dihydropyrimidin-4-one | null | {"us":1} | null |
InChI=1S/C27H33FN2O4/c1-7-8-9-13-22-29-15-18(24(32)30(22)19-12-10-11-17(2)23(19)28)25(33)34-21-14-20(31)26(3,4)16-27(21,5)6/h10-12,14-15H,7-9,13,16H2,1-6H3 | AQAGPPODKQRSLN-UHFFFAOYSA-N | CCCCCC1=NC=C(C(=O)OC2=CC(=O)C(C)(C)CC2(C)C)C(=O)N1C1=C(F)C(C)=CC=C1 | C27H33FN2O4 | null | null | 4,4,6,6-tetramethyl-3-oxocyclohex-1-en-1-yl 1-(2-fluoro-3-methylphenyl)-6-oxo-2-pentyl-1,6-dihydropyrimidine-5-carboxylate | null | null | null |
InChI=1S/C128H164N16O23S6/c1-77(2)59-98(135-114(152)97(56-57-111(149)166-127(11,12)13)134-119(157)104(73-170-67-91-40-28-80(5)29-41-91)141-122(160)107(76-173-70-94-46-34-83(8)35-47-94)140-116(154)99(143-126(164)167-128(14,15)16)60-86-48-52-95(145)53-49-86)115(153)139-106(75-172-69-93-44-32-82(7)33-45-93)121(159)142-105... | AQAHULLYEIXNPY-HMOSCSNKSA-N | CC(C)C[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CSCC1=CC=C(C)C=C1)NC(=O)[C@H](CSCC1=CC=C(C)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CSCC1=CC=C(C)C=C1)C(=O)N[C@@H](CSCC1=CC=C(C)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CSCC1=CC=C(C)C=C1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C... | C128H164N16O23S6 | null | null | tert-butyl (4S)-4-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1R)-1-{[(1S)-1-[({[(1R)-1-{[(2S)-1-(benzyloxy)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}-2-{[(4-methylphenyl)methyl]sulfanyl}ethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}-2-{[(4-methylphenyl)methyl]sulfanyl}ethyl]carbamoyl}ethyl]carbamo... | null | null | null |
InChI=1S/C20H13F3IN7O3S/c1-2-35(33,34)18-16(26-14-8-7-13(24)29-31(14)18)15-17(32)30-9-12(25-19(30)28-27-15)10-3-5-11(6-4-10)20(21,22)23/h3-9H,2H2,1H3,(H,25,28) | AQAIAPPKEBRBFS-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=CC(I)=NN12)C1=NN=C2NC(=CN2C1=O)C1=CC=C(C=C1)C(F)(F)F | C20H13F3IN7O3S | null | null | 3-[3-(ethanesulfonyl)-6-iodoimidazo[1,2-b]pyridazin-2-yl]-7-[4-(trifluoromethyl)phenyl]-4H,8H-imidazo[2,1-c][1,2,4]triazin-4-one | null | null | null |
InChI=1S/C19H26N6S/c1-12(2)25-14(4)21-22-18(25)19(5,6)24-11-15(26-7)17(23-24)16-13(3)9-8-10-20-16/h8-12H,1-7H3 | AQAKTMOJCFSFGN-UHFFFAOYSA-N | CSC1=CN(N=C1C1=C(C)C=CC=N1)C(C)(C)C1=NN=C(C)N1C(C)C | C19H26N6S | null | null | 3-methyl-2-(1-{2-[5-methyl-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]propan-2-yl}-4-(methylsulfanyl)-1H-pyrazol-3-yl)pyridine | null | null | null |
InChI=1S/C24H30FN3O4/c1-6-21(27-32-15-18-10-8-9-11-22(18)26-24(29)30-5)23(28-31-7-2)19-13-12-17(16(3)4)14-20(19)25/h8-14,16H,6-7,15H2,1-5H3,(H,26,29)/b27-21+,28-23+ | AQAQUVHLIICKEV-SYCKBJHHSA-N | CCO\N=C(\C(\CC)=N\OCC1=C(NC(=O)OC)C=CC=C1)/C1=C(F)C=C(C=C1)C(C)C | C24H30FN3O4 | null | null | methyl N-{2-[(3E,5E)-4-ethyl-5-[2-fluoro-4-(propan-2-yl)phenyl]-2,7-dioxa-3,6-diazanona-3,5-dien-1-yl]phenyl}carbamate | null | null | null |
InChI=1S/C19H17F9N4O/c1-30-10-14(15(29-30)19(26,27)28)16(33)32(31-4-2-3-5-31)9-11-6-12(17(20,21)22)8-13(7-11)18(23,24)25/h6-8,10H,2-5,9H2,1H3 | AQAQVBMNPPIOOS-UHFFFAOYSA-N | CN1C=C(C(=O)N(CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)N2CCCC2)C(=N1)C(F)(F)F | C19H17F9N4O | CN1C=C(C(=O)N(CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)N2CCCC2)C(=N1)C(F)(F)F | null | N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-1-methyl-N-(pyrrolidin-1-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C23H26P2/c1-2-18-24(21-12-6-3-7-13-21)19-20-25(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3 | AQAQXKGFKDWEIO-UHFFFAOYSA-N | CCCP(CCP(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3 | C23H26P2 | CCCP(CCP(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3 | diphenyl-[2-[phenyl(propyl)phosphanyl]ethyl]phosphane | [2-(diphenylphosphanyl)ethyl](phenyl)propylphosphane | {"alternativeParents":["CHEMONTID:0000401","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituents":["Monocyclic benzene moiety","Phosphine","Hydrocarbon derivative","Organophosphorus compound","A... | {"us":2} | null |
InChI=1S/C22H26N4O6S/c1-5-23-17(27)13(4)26-19(28)16-20(33-18(24-16)21(29)32-7-3)25(22(26)30)12-14-10-8-9-11-15(14)31-6-2/h8-11,13H,5-7,12H2,1-4H3,(H,23,27) | AQARIKIGXCFVIH-UHFFFAOYSA-N | CCNC(=O)C(C)N1C(=O)N(CC2=C(OCC)C=CC=C2)C2=C(N=C(S2)C(=O)OCC)C1=O | C22H26N4O6S | null | null | ethyl 4-[(2-ethoxyphenyl)methyl]-6-[1-(ethylcarbamoyl)ethyl]-5,7-dioxo-4H,5H,6H,7H-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate | null | null | null |
InChI=1S/C18H28O4/c1-12(2)16(19)22-18-8-14-5-15(9-18)7-17(6-14,11-18)21-13(3)10-20-4/h13-15H,1,5-11H2,2-4H3 | AQAWTIFFDOXFNV-UHFFFAOYSA-N | COCC(C)OC12CC3CC(C1)CC(C3)(C2)OC(=O)C(C)=C | C18H28O4 | COCC(C)OC12CC3CC(C1)CC(C3)(C2)OC(=O)C(C)=C | [3-(1-methoxypropan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate | 3-[(1-methoxypropan-2-yl)oxy]adamantan-1-yl 2-methylprop-2-enoate | {"intermediateNodes":["CHEMONTID:0001238","CHEMONTID:0003628"],"alternativeParents":["CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Enoate ester","Monocarboxylic acid or derivatives","Ether","Dialkyl ether","Organic oxygen compound","Organic oxide",... | {"us":3} | null |
InChI=1S/C8H10O.C5H10O2/c1-2-7-3-5-8(9)6-4-7;1-4(2)5(6)7-3/h3-6,9H,2H2,1H3;4H,1-3H3 | AQAYUELLGHCDSW-UHFFFAOYSA-N | COC(=O)C(C)C.CCC1=CC=C(O)C=C1 | C13H20O3 | null | null | 4-ethylphenol; methyl 2-methylpropanoate | null | null | null |
InChI=1S/C19H17FN2O4S/c1-13(19(23)21-24)22(17-9-7-16(20)8-10-17)27(25,26)18-11-6-14-4-2-3-5-15(14)12-18/h2-13,24H,1H3,(H,21,23)/t13-/m0/s1 | AQAZJYDIMVFTEN-ZDUSSCGKSA-N | C[C@@H](C(=O)NO)N(C1=CC=C(C=C1)F)S(=O)(=O)C2=CC3=CC=CC=C3C=C2 | C19H17FN2O4S | CC(C(=O)NO)N(C1=CC=C(C=C1)F)S(=O)(=O)C2=CC3=CC=CC=C3C=C2 | (2S)-2-(4-fluoro-N-naphthalen-2-ylsulfonylanilino)-N-hydroxypropanamide | (2S)-2-[N-(4-fluorophenyl)naphthalene-2-sulfonamido]-N-hydroxypropanamide | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003596","CHEMONTID:0004314","CHEMONTID:0000038","CHEMONTID:0001100","CHEMONTID:0001585","CHEMONTID:0001031","CHEMONTID:0003137","CHEMONTID:0000376","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents... | null | null |
InChI=1S/C25H29N9O6.Cu.3H2O/c1-14(35)33-20(7-16-9-27-13-32-16)25(40)31-11-22(37)29-10-21(36)30-12-23(38)34-19(24(26)39)6-15-8-28-18-5-3-2-4-17(15)18;;;;/h2-5,8-9,13,19-20,28,32H,6-7,10-12H2,1H3,(H2,26,39)(H,30,36)(H,33,35)(H,34,38);;3*1H2/q-2;+2;;; | AQBAUTURXKUNTR-UHFFFAOYSA-N | O.CC(=O)NC1CC2=CN=C[NH]2[Cu++]23([OH2])[O]=C(C[N-]2C(=O)C[N-]3C1=O)NCC(=O)NC(CC1=CNC2=CC=CC=C12)C(N)=O |c:8,14,39,t:6,34,37,41,(12.18,,;,2.68,;1.16,3.35,;1.16,4.69,;2.31,2.68,;3.47,3.35,;3.14,5.01,;4.36,6.16,;3.37,7.24,;4.08,8.53,;5.53,8.24,;5.7,6.77,;8.23,5.35,;8.23,8.02,;10.8,6.77,;12.07,6.02,;12.05,4.55,;10.8,3.83,;... | C25H35CuN9O9 | null | null | null | null | null | null |
InChI=1S/C20H23FN4O2/c1-13-15(21)7-6-9-16(13)24-18(26)20(12-22-2)14(11-25(3)19(20)27)17-8-4-5-10-23-17/h4-10,14,22H,11-12H2,1-3H3,(H,24,26) | AQBGKCXTLXLTKC-UHFFFAOYSA-N | CNCC1(C(CN(C)C1=O)C1=CC=CC=N1)C(=O)NC1=C(C)C(F)=CC=C1 | C20H23FN4O2 | null | null | N-(3-fluoro-2-methylphenyl)-1-methyl-3-[(methylamino)methyl]-2-oxo-4-(pyridin-2-yl)pyrrolidine-3-carboxamide | null | null | null |
InChI=1S/C40H52O4S2/c1-3-41-21-17-13-9-5-7-11-15-19-31-27-37-39(43-31)33-23-29-26-36-34(24-30(29)25-35(33)45-37)40-38(46-36)28-32(44-40)20-16-12-8-6-10-14-18-22-42-4-2/h23-28H,3-22H2,1-2H3 | AQBPDBGBHUCMSZ-UHFFFAOYSA-N | CCOCCCCCCCCCC1=CC2=C(O1)C1=CC3=CC4=C(C=C3C=C1S2)C1=C(S4)C=C(CCCCCCCCCOCC)O1 | C40H52O4S2 | null | null | 6,17-bis(9-ethoxynonyl)-5,16-dioxa-9,20-dithiahexacyclo[10.10.0.0³,¹⁰.0⁴,⁸.0¹⁴,²¹.0¹⁵,¹⁹]docosa-1,3(10),4(8),6,11,13,15(19),17,21-nonaene | null | null | null |
InChI=1S/C9H18ClNOS/c1-3-5-6-11(8-10)9(12)13-7-4-2/h3-8H2,1-2H3 | AQBRPFZECYWTBB-UHFFFAOYSA-N | CCCCN(CCl)C(=O)SCCC | C9H18ClNOS | null | null | N-butyl-N-(chloromethyl)(propylsulfanyl)formamide | null | null | null |
InChI=1S/C23H11BrCl2F2N4O2S/c24-17-7-15(16(25)9-29-17)11-4-12(6-13(27)5-11)20-21(33)31(10-14-8-30-23(26)35-14)19-3-1-2-18(28)32(19)22(20)34/h1-9H,10H2 | AQBRTKXTZWXVKL-UHFFFAOYSA-N | FC1=CC(=CC(=C1)C1=CC(Br)=NC=C1Cl)[C-]1C(=O)N2C(F)=CC=CC2=[N+](CC2=CN=C(Cl)S2)C1=O | C23H11BrCl2F2N4O2S | null | null | 3-[3-(2-bromo-5-chloropyridin-4-yl)-5-fluorophenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-fluoro-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide | null | null | null |
InChI=1S/C23H25ClN4O3/c1-14-19(22(30)27(2)26-14)21(29)20-23(31)28(13-16-10-6-7-11-17(16)24)18(12-25-20)15-8-4-3-5-9-15/h6-7,10-12,15,30H,3-5,8-9,13H2,1-2H3 | AQBTVPZYPLCFFY-UHFFFAOYSA-N | CN1N=C(C)C(C(=O)C2=NC=C(C3CCCCC3)N(CC3=C(Cl)C=CC=C3)C2=O)=C1O | C23H25ClN4O3 | null | null | 1-[(2-chlorophenyl)methyl]-6-cyclohexyl-3-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-1,2-dihydropyrazin-2-one | null | null | null |
InChI=1S/C35H34F3N5O2/c1-3-24-28(37)9-5-20-13-23(44)14-27(30(20)24)25-7-8-26-32(31(25)38)40-34(45-18-35-11-4-12-42(35)16-21(36)15-35)41-33(26)43-17-22-6-10-29(39-22)19(43)2/h1,5,7-9,13-14,19,21-22,29,39,44H,4,6,10-12,15-18H2,2H3/t19-,21-,22-,29+,35+/m1/s1 | AQBWWYMETYURPA-VZBODDCMSA-N | [H][C@]12CC[C@]([H])(N1)[C@@H](C)N(C2)C1=NC(OC[C@@]23CCCN2C[C@H](F)C3)=NC2=C1C=CC(=C2F)C1=CC(O)=CC2=C1C(C#C)=C(F)C=C2 | C35H34F3N5O2 | null | null | 4-(2-{[(2R,7aS)-2-fluoro-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-8-fluoro-4-[(1S,2R,5R)-2-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol | null | null | null |
InChI=1S/C19H22N4O3/c1-13(15-9-6-7-11-17(15)25-2)22-21-12-14-8-4-5-10-16(14)18(19(20)24)23-26-3/h4-13,22H,1-3H3,(H2,20,24)/b21-12+,23-18+ | AQBYBSUWTLEGIZ-SJOJDKPBSA-N | CO\N=C(\C(N)=O)C1=C(\C=N\NC(C)C2=C(OC)C=CC=C2)C=CC=C1 | C19H22N4O3 | null | null | (2E)-2-(methoxyimino)-2-{2-[(1E)-{2-[1-(2-methoxyphenyl)ethyl]hydrazin-1-ylidene}methyl]phenyl}acetamide | null | null | null |
InChI=1S/C15H16O4/c1-17-10-7-8-11(18-2)13-12(10)14(19-15(13)16)9-5-3-4-6-9/h7-8H,3-6H2,1-2H3 | AQBYVZQATYLVRK-UHFFFAOYSA-N | COC1=C2C(=O)OC(=C3CCCC3)C2=C(OC)C=C1 | C15H16O4 | COC1=C2C(=C(C=C1)OC)C(=O)OC2=C3CCCC3 | 3-cyclopentylidene-4,7-dimethoxy-2-benzofuran-1-one | 3-cyclopentylidene-4,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one | {"alternativeparents":["CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0002354","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0004191","directparent":"CHEMONTID:0003409","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic heteropol... | null | null |
InChI=1S/C14H9F3N4O2S2/c15-14(16,17)9-4-3-5-10(8-9)25(22,23)21-13-19-12(20-24-13)11-6-1-2-7-18-11/h1-8H,(H,19,20,21) | AQBZGHKIONLGCV-UHFFFAOYSA-N | C1=CC=NC(=C1)C2=NSC(=N2)NS(=O)(=O)C3=CC=CC(=C3)C(F)(F)F | C14H9F3N4O2S2 | C1=CC=NC(=C1)C2=NSC(=N2)NS(=O)(=O)C3=CC=CC(=C3)C(F)(F)F | N-(3-pyridin-2-yl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide | N-[3-(pyridin-2-yl)-1,2,4-thiadiazol-5-yl]-3-(trifluoromethyl)benzene-1-sulfonamide | null | {"us":1} | null |
InChI=1S/C22H19F4N5O4S/c1-3-31-17(35-12-22(25,26)21(23)24)11-29-19(20(31)32)18-16(36(33,34)4-2)8-7-15(30-18)14-6-5-13(9-27)10-28-14/h5-8,10-11,21H,3-4,12H2,1-2H3 | AQCARPHQYNISAY-UHFFFAOYSA-N | CCN1C(OCC(F)(F)C(F)F)=CN=C(C1=O)C1=C(C=CC(=N1)C1=CC=C(C=N1)C#N)[S](=O)(=O)CC | C22H19F4N5O4S | null | null | 5'-(ethanesulfonyl)-6'-[4-ethyl-3-oxo-5-(2,2,3,3-tetrafluoropropoxy)-3,4-dihydropyrazin-2-yl]-[2,2'-bipyridine]-5-carbonitrile | null | null | null |
InChI=1S/C62H36O2/c1-2-16-37(17-3-1)42-28-14-30-52-53-34-38(32-33-55(53)64-62(42)52)40-18-4-8-22-45(40)58-48-24-10-12-26-50(48)59(51-27-13-11-25-49(51)58)46-23-9-5-19-41(46)39-35-54-44-21-7-6-20-43(44)47-29-15-31-56-60(47)61(54)57(36-39)63-56/h1-36H | AQCBEMMZJZHWFI-UHFFFAOYSA-N | O1C2=CC=CC3=C4C=CC=CC4=C4C=C(C=C1C4=C23)C1=C(C=CC=C1)C1=C2C=CC=CC2=C(C2=C(C=CC=C2)C2=CC=C3OC4=C(C=CC=C4C3=C2)C2=CC=CC=C2)C2=C1C=CC=C2 | C62H36O2 | null | null | 3-{2-[10-(2-{10-phenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}phenyl)anthracen-9-yl]phenyl}-19-oxapentacyclo[14.2.1.0⁵,¹⁸.0⁶,¹¹.0¹²,¹⁷]nonadeca-1,3,5,7,9,11,13,15,17-nonaene | null | null | null |
InChI=1S/C14H17ClN4O4S/c1-7(20)23-9-6-8-4-3-5-18(8)14(22)19(9)12-10(15)11(24-17-12)13(21)16-2/h8-9H,3-6H2,1-2H3,(H,16,21) | AQCBTFKZUIXHIF-UHFFFAOYSA-N | CNC(=O)C1=C(Cl)C(=NS1)N1C(CC2CCCN2C1=O)OC(C)=O | C14H17ClN4O4S | null | null | 2-[4-chloro-5-(methylcarbamoyl)-1,2-thiazol-3-yl]-1-oxo-octahydropyrrolo[1,2-c]pyrimidin-3-yl acetate | null | null | null |
InChI=1S/C41H71N19O14S/c1-18(2)30(38(72)55-21(5-3-9-50-40(45)46)32(66)54-23(7-8-28(43)63)33(67)57-25(39(73)74)12-29(44)64)60-34(68)22(6-4-10-51-41(47)48)53-35(69)24(11-19-13-49-17-52-19)56-37(71)27(16-75)59-36(70)26(15-62)58-31(65)20(42)14-61/h13,17-18,20-27,30,61-62,75H,3-12,14-16,42H2,1-2H3,(H2,43,63)(H2,44,64)(H,49,... | AQCGAGFNMYICJS-KDCAPFNOSA-N | CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O | C41H71N19O14S | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxypropanamido]-3-sulfanylpropanamido]-3-(1H-imidazol-5-yl)propanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-3-carbamoylpropanoic acid | null | null | null |
InChI=1S/C18H19F3N6O2S/c1-5-12-13(25-27(24-12)17(2,3)4)15(28)22-11-8-6-7-10(9-11)14-23-16(29-26-14)30-18(19,20)21/h6-9H,5H2,1-4H3,(H,22,28) | AQCMQXXLQDFTRF-UHFFFAOYSA-N | CCC1=NN(N=C1C(=O)NC1=CC(=CC=C1)C1=NOC(SC(F)(F)F)=N1)C(C)(C)C | C18H19F3N6O2S | null | null | 2-tert-butyl-5-ethyl-N-(3-{5-[(trifluoromethyl)sulfanyl]-1,2,4-oxadiazol-3-yl}phenyl)-2H-1,2,3-triazole-4-carboxamide | null | null | null |
InChI=1S/C41H41N3O3S3/c1-4-7-20-44-34-17-10-27(31-14-12-29(46-21-8-5-2)25-36(31)47-22-9-6-3)23-38(34)49-39-24-28(11-18-35(39)44)32-15-16-33(41-40(32)42-50-43-41)37-19-13-30(26-45)48-37/h10-19,23-26H,4-9,20-22H2,1-3H3 | AQCMSURBQWMHNJ-UHFFFAOYSA-N | CCCCOC1=CC(OCCCC)=C(C=C1)C1=CC=C2N(CCCC)C3=CC=C(C=C3SC2=C1)C1=CC=C(C2=CC=C(S2)C=O)C2=NSN=C12 | C41H41N3O3S3 | null | null | 5-{7-[10-butyl-7-(2,4-dibutoxyphenyl)-10H-phenothiazin-3-yl]-2,1,3-benzothiadiazol-4-yl}thiophene-2-carbaldehyde | null | null | null |
InChI=1S/C23H21BrCl2N4O4/c1-4-13-9-20(34-22(13)24)14-10-17(26)21(11-16(14)25)33-12-15-18(7-6-8-19(15)32-5-2)30-23(31)29(3)27-28-30/h6-11H,4-5,12H2,1-3H3 | AQCQWBVLEKOSHE-UHFFFAOYSA-N | CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C2=CC(CC)=C(Br)O2)C(Cl)=C1 | C23H21BrCl2N4O4 | null | null | 1-(2-{[4-(5-bromo-4-ethylfuran-2-yl)-2,5-dichlorophenoxy]methyl}-3-ethoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C12H8N2.3C5H4F3O2.Lu/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-3(9)2-4(10)5(6,7)8;/h1-8H;3*2H,1H3;/q;3*-1;+3 | AQCRRSQXSSLCLN-UHFFFAOYSA-N | [Lu+3]1234567[N]8=CC=CC9=C8C8=C(C=CC=[N]18)C=C9.C(C([CH-]C(C)=[O]2)=[O]3)(F)(F)F.C(C([CH-]C(C)=[O]4)=[O]5)(F)(F)F.C(C([CH-]C(C)=[O]6)=[O]7)(F)(F)F | C27H20F9LuN2O6 | null | null | null | null | null | null |
InChI=1S/C17H16O/c1-18-17-12-11-14(13-7-3-2-4-8-13)15-9-5-6-10-16(15)17/h2-8,11-12H,9-10H2,1H3 | AQCWDNGKUVVIKT-UHFFFAOYSA-N | COC1=C2CC=CCC2=C(C=C1)C1=CC=CC=C1 | C17H16O | COC1=C2CC=CCC2=C(C=C1)C1=CC=CC=C1 | null | 5-methoxy-8-phenyl-1,4-dihydronaphthalene | null | null | null |
InChI=1S/C30H30F4N6O5/c1-15-23-24(45-38-15)17-11-18(25(30(32,33)34)36-27(17)37-26(23)35)28(41)39(2)22-14-44-29(5-3-4-8-43-29)19-13-21(20(31)12-16(19)22)40-6-9-42-10-7-40/h11-13,22H,3-10,14H2,1-2H3,(H2,35,36,37)/t22-,29?/m1/s1 | AQCWWBNTVMOOOF-DMDVIOLWSA-N | CN([C@@H]1COC2(CCCCO2)C2=CC(N3CCOCC3)=C(F)C=C12)C(=O)C1=C(N=C2N=C(N)C3=C(ON=C3C)C2=C1)C(F)(F)F | C30H30F4N6O5 | CN(C1COC2(CCCCO2)C2=CC(N3CCOCC3)=C(F)C=C12)C(=O)C1=C(N=C2N=C(N)C3=C(ON=C3C)C2=C1)C(F)(F)F | null | 4-amino-N-[(4S)-6-fluoro-7-(morpholin-4-yl)-3,4-dihydrospiro[2-benzopyran-1,2'-oxan]-4-yl]-N,3-dimethyl-7-(trifluoromethyl)-[1,2]oxazolo[4,5-c]1,8-naphthyridine-8-carboxamide | null | null | null |
InChI=1S/C36H30N8.3ClH.Tb/c1-7-25-19-43-20-27-9-3-15-33(39-27)35-17-5-11-29(41-35)23-44(22-26-8-2-14-32(38-26)31(13-1)37-25)24-30-12-6-18-36(42-30)34-16-4-10-28(21-43)40-34;;;;/h1-18H,19-24H2;3*1H;/q;;;;+3/p-3 | AQCXEENRLRIQCF-UHFFFAOYSA-K | [Cl-].[Cl-].[Cl-].[N]12=C3C[N]45[Tb+3]116789[N]%10=C(C[N]1(CC1=[N]6C(=CC=C1)C1=CC=CC(=[N]71)C4)CC1=[N]8C(=CC=C1)C1=CC=CC(=[N]91)C5)C=CC=C%10C2=CC=C3 | C36H30Cl3N8Tb | null | null | null | null | null | null |
InChI=1S/C21H19ClF3N7O4/c1-4-35-19-26-20(34-3)31(27-19)16-8-13(22)17(9-14(16)23)36-10-12-11(18(24)25)6-5-7-15(12)32-21(33)30(2)28-29-32/h5-9,18H,4,10H2,1-3H3 | AQCXKLMRUWCDDX-UHFFFAOYSA-N | CCOC1=NN(C(OC)=N1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1F | C21H19ClF3N7O4 | null | null | 1-(2-{[2-chloro-4-(3-ethoxy-5-methoxy-1H-1,2,4-triazol-1-yl)-5-fluorophenoxy]methyl}-3-(difluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C59H99N15O18/c1-30(2)21-36(66-46(79)27-65-52(84)37(22-31(3)4)68-55(87)41-13-10-18-72(41)56(88)39(24-33(7)8)69-50(82)35(60)16-17-44(61)77)51(83)64-28-47(80)67-38(23-32(5)6)54(86)70-40(29-75)53(85)63-25-45(78)62-26-48(81)71-49(34(9)76)58(90)73-19-11-14-42(73)57(89)74-20-12-15-43(74)59(91)92/h30-43,49,75-76H,10-2... | AQCXMLWGBNBHED-YOVXOZICSA-N | CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O | C59H99N15O18 | null | null | (2S)-1-[(2S)-1-[(2S,3R)-2-(2-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]acetamido}-4-methylpentanamido]acetamido}-4-methylpentanamido]-3-hydroxypropanamido]acetamido}acetamido)-3-hydroxybutanoyl]pyrrolid... | null | null | null |
InChI=1S/C9H7BrClNO2/c10-6-8(12(13)14)5-7-3-1-2-4-9(7)11/h1-5H,6H2 | AQCYTMCQZVKTLZ-UHFFFAOYSA-N | ClC1=C(C=C(CBr)[N](=O)=O)C=CC=C1 | C9H7BrClNO2 | null | null | 1-(3-bromo-2-nitroprop-1-en-1-yl)-2-chlorobenzene | null | null | null |
InChI=1S/C19H13F3IN5O3S/c1-2-32(30,31)15-8-13(28-10-25-18(26-28)19(20,21)22)9-24-16(15)27-6-5-11-3-4-12(23)7-14(11)17(27)29/h3-10H,2H2,1H3 | AQDAETJOAXSRLP-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=CC(=C1)N1C=NC(=N1)C(F)(F)F)N1C=CC2=CC=C(I)C=C2C1=O | C19H13F3IN5O3S | null | null | 2-[3-(ethanesulfonyl)-5-[3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]pyridin-2-yl]-7-iodo-1,2-dihydroisoquinolin-1-one | null | null | null |
InChI=1S/C35H32N2O3S/c1-2-40-34(38)23-27-15-19-32(20-16-27)41-33-14-8-13-31(25-33)37(22-21-26-9-4-3-5-10-26)35(39)36-30-18-17-28-11-6-7-12-29(28)24-30/h3-20,24-25H,2,21-23H2,1H3,(H,36,39) | AQDCPYSJEOMQFG-UHFFFAOYSA-N | CCOC(=O)CC1=CC=C(C=C1)SC2=CC=CC(=C2)N(CCC3=CC=CC=C3)C(=O)NC4=CC5=CC=CC=C5C=C4 | C35H32N2O3S | CCOC(=O)CC1=CC=C(C=C1)SC2=CC=CC(=C2)N(CCC3=CC=CC=C3)C(=O)NC4=CC5=CC=CC=C5C=C4 | ethyl 2-[4-[3-[naphthalen-2-ylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate | ethyl 2-{4-[(3-{[(naphthalen-2-yl)carbamoyl](2-phenylethyl)amino}phenyl)sulfanyl]phenyl}acetate | null | null | null |
InChI=1S/C24H29NO3/c1-17(2)25(18(3)4)24(27)28-22(20-12-8-6-9-13-20)16-19(5)23(26)21-14-10-7-11-15-21/h6-19H,1-5H3/b22-16-/t19-/m0/s1 | AQDHPGTUZBYRQE-ODENVGOISA-N | CC(C)N(C(C)C)C(=O)O\C(=C/[C@H](C)C(=O)C1=CC=CC=C1)C1=CC=CC=C1 | C24H29NO3 | CC(C)N(C(C)C)C(=O)OC(=CC(C)C(=O)C1=CC=CC=C1)C1=CC=CC=C1 | null | (1Z,3S)-3-methyl-4-oxo-1,4-diphenylbut-1-en-1-yl N,N-bis(propan-2-yl)carbamate | null | null | null |
InChI=1S/C24H27Cl3FNS2/c1-4-5-16(2)6-7-17(3)31-24(29-20-13-18(25)12-19(26)14-20)10-11-30-21-8-9-22(27)23(28)15-21/h8-17H,4-7H2,1-3H3/b11-10+,29-24? | AQDJBUCGPQWWRJ-PCVZFENJSA-N | CCCC(C)CCC(C)SC(\C=C\SC1=CC(F)=C(Cl)C=C1)=NC1=CC(Cl)=CC(Cl)=C1 | C24H27Cl3FNS2 | null | null | (2E)-3-[(4-chloro-3-fluorophenyl)sulfanyl]-N-(3,5-dichlorophenyl)-1-[(5-methyloctan-2-yl)sulfanyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C24H20N6OS/c1-15-3-2-4-19(11-15)29-24(31)28-18-7-5-16(6-8-18)20-12-26-23-21(17-9-10-32-14-17)13-27-30(23)22(20)25/h2-14H,25H2,1H3,(H2,28,29,31) | AQDKLUJYKQRNDT-UHFFFAOYSA-N | CC1=CC(=CC=C1)NC(=O)NC2=CC=C(C=C2)C3=C(N4C(=C(C=N4)C5=CSC=C5)N=C3)N | C24H20N6OS | CC1=CC(=CC=C1)NC(=O)NC2=CC=C(C=C2)C3=C(N4C(=C(C=N4)C5=CSC=C5)N=C3)N | 1-[4-(7-amino-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea | 1-{4-[7-amino-3-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl}-3-(3-methylphenyl)urea | {"alternativeParents":["CHEMONTID:0001935","CHEMONTID:0004390","CHEMONTID:0001091","CHEMONTID:0001262","CHEMONTID:0000097","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002308","... | null | null |
InChI=1S/C22H21Cl3O2S/c1-11-8-17(24)15(13-6-7-16(23)18(25)9-13)10-14(11)19-20(26)12(2)27-22(3,4)21(19)28-5/h6-10,12H,1-5H3 | AQDLQTJDQXRSDT-UHFFFAOYSA-N | CSC1=C(C(=O)C(C)OC1(C)C)C1=CC(=C(Cl)C=C1C)C1=CC(Cl)=C(Cl)C=C1 | C22H21Cl3O2S | null | null | 2,6,6-trimethyl-5-(methylsulfanyl)-4-{3',4',6-trichloro-4-methyl-[1,1'-biphenyl]-3-yl}-3,6-dihydro-2H-pyran-3-one | null | null | null |
InChI=1S/C20H13ClF4N4O4/c1-28-19(30)29(27-26-28)18-13(16(6-5-14(18)22)33-20(23,24)25)10-31-17-8-7-15(32-17)11-3-2-4-12(21)9-11/h2-9H,10H2,1H3 | AQDNCZOKJGESBZ-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=CC=C(O2)C2=CC(Cl)=CC=C2)C(OC(F)(F)F)=CC=C1F | C20H13ClF4N4O4 | null | null | 1-[2-({[5-(3-chlorophenyl)furan-2-yl]oxy}methyl)-6-fluoro-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C25H37NO3/c1-5-15-28-25(27)29-24-20(16-18-11-9-17(6-2)10-12-18)21(7-3)26-22(8-4)23(24)19-13-14-19/h5,17-19H,1,6-16H2,2-4H3 | AQDQDHNMTKSAIQ-UHFFFAOYSA-N | CCC1CCC(CC2=C(OC(=O)OCC=C)C(C3CC3)=C(CC)N=C2CC)CC1 | C25H37NO3 | null | null | 3-cyclopropyl-2,6-diethyl-5-[(4-ethylcyclohexyl)methyl]pyridin-4-yl prop-2-en-1-yl carbonate | null | null | null |
InChI=1S/C25H19Cl2F3N6O3/c1-24(11-31,12-4-5-12)34-23(38)19-13-6-8-39-17(13)9-15(27)20(19)33-22(37)16-10-18(25(28,29)30)35-36(16)21-14(26)3-2-7-32-21/h2-3,7,9-10,12H,4-6,8H2,1H3,(H,33,37)(H,34,38) | AQDREKPCPGAPIZ-UHFFFAOYSA-N | CC(NC(=O)C1=C2CCOC2=CC(Cl)=C1NC(=O)C1=CC(=NN1C1=C(Cl)C=CC=N1)C(F)(F)F)(C#N)C1CC1 | C25H19Cl2F3N6O3 | null | null | N-{6-chloro-4-[(1-cyano-1-cyclopropylethyl)carbamoyl]-2,3-dihydro-1-benzofuran-5-yl}-1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide | null | null | null |
InChI=1S/C25H21F2N5O2S/c1-14-10-17(12-28)35-23(14)16-8-9-22(19(11-16)15-6-7-15)34-13-20-18(24(26)27)4-3-5-21(20)32-25(33)31(2)29-30-32/h3-5,8-11,15,24H,6-7,13H2,1-2H3 | AQDUBNJQTHSOMZ-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(C)C=C(S2)C#N)C2CC2)C(=CC=C1)C(F)F | C25H21F2N5O2S | CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(C)C=C(S2)C#N)C2CC2)C(=CC=C1)C(F)F | null | 5-(3-cyclopropyl-4-{[2-(difluoromethyl)-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}phenyl)-4-methylthiophene-2-carbonitrile | null | null | null |
InChI=1S/C48H71N13O15/c1-6-24(4)39(50)47(75)55-30(11-13-36(49)64)42(70)59-34(17-27-19-51-22-54-27)45(73)58-33(16-26-18-52-29-10-8-7-9-28(26)29)44(72)57-32(15-23(2)3)46(74)61-40(25(5)63)48(76)56-31(12-14-37(65)66)43(71)60-35(21-62)41(69)53-20-38(67)68/h7-10,18-19,22-25,30-35,39-40,52,62-63H,6,11-17,20-21,50H2,1-5H3,(H2,... | AQDUZCRJETXLAE-YWOOVECRSA-N | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)NCC(O)=O | C48H71N13O15 | null | null | (4S)-4-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-4-carbamoylbutanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]-3-hydroxybutanamido]-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-hydroxyethyl]carbamoyl}butanoic acid | null | null | null |
InChI=1S/C15H22ClNO.ClH/c1-4-17(5-2)13-8-6-7-11-14(18-3)10-9-12(16)15(11)13;/h9-10,13H,4-8H2,1-3H3;1H | AQDZREMIHABIGW-UHFFFAOYSA-N | Cl.CCN(CC)C1CCCC2=C(OC)C=CC(Cl)=C12 | C15H23Cl2NO | null | null | 8-chloro-N,N-diethyl-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride | null | null | null |
InChI=1S/C17H16F6N4/c18-16(19,20)12-2-4-14(24-10-12)26-6-1-7-27(9-8-26)15-5-3-13(11-25-15)17(21,22)23/h2-5,10-11H,1,6-9H2 | AQEAAROILORAKI-UHFFFAOYSA-N | FC(F)(F)C1=CC=C(N=C1)N1CCCN(CC1)C1=CC=C(C=N1)C(F)(F)F | C17H16F6N4 | null | null | 1,4-bis[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane | null | null | null |
InChI=1S/C20H22ClN5O2/c1-13(2)26-12-9-17(25-26)15-7-6-14(24-20(15)28-3)8-11-23-19(27)18-16(21)5-4-10-22-18/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,23,27) | AQEDAAIANKVJBL-UHFFFAOYSA-N | COC1=C(C=CC(CCNC(=O)C2=C(Cl)C=CC=N2)=N1)C1=NN(C=C1)C(C)C | C20H22ClN5O2 | null | null | 3-chloro-N-(2-{6-methoxy-5-[1-(propan-2-yl)-1H-pyrazol-3-yl]pyridin-2-yl}ethyl)pyridine-2-carboxamide | null | null | null |
InChI=1S/C24H26N4O2S2/c29-23(25-20-10-4-1-5-11-20)16-31-18-28(27-22-14-8-3-9-15-22)19-32-17-24(30)26-21-12-6-2-7-13-21/h1-15,27H,16-19H2,(H,25,29)(H,26,30) | AQEDBOACIDUHNB-UHFFFAOYSA-N | O=C(CSCN(CSCC(=O)NC1=CC=CC=C1)NC1=CC=CC=C1)NC1=CC=CC=C1 | C24H26N4O2S2 | null | null | N-phenyl-2-({[2-phenyl-1-({[(phenylcarbamoyl)methyl]sulfanyl}methyl)hydrazin-1-yl]methyl}sulfanyl)acetamide | null | null | null |
InChI=1S/C39H73N13O14/c1-21(2)31(38(64)50-27(19-54)37(63)48-25(11-5-8-16-42)35(61)51-28(20-55)39(65)66)52-36(62)23(9-3-6-14-40)46-30(57)17-45-33(59)26(18-53)49-34(60)24(10-4-7-15-41)47-32(58)22(43)12-13-29(44)56/h21-28,31,53-55H,3-20,40-43H2,1-2H3,(H2,44,56)(H,45,59)(H,46,57)(H,47,58)(H,48,63)(H,49,60)(H,50,64)(H,51,61... | AQEGDVSCQGINJR-OHVRIHCTSA-N | CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(O)=O | C39H73N13O14 | null | null | (2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-4-carbamoylbutanamido]hexanamido]-3-hydroxypropanamido]acetamido}hexanamido]-3-methylbutanamido]-3-hydroxypropanamido]hexanamido]-3-hydroxypropanoic acid | null | null | null |
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