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/C29H23ClF2N6O3/c1-15(39)27-19-5-2-3-8-22(19)38(36-27)13-24(40)37-12-16(31)11-23(37)29(41)35-20-7-4-6-18(26(20)32)17-9-10-21-28(25(17)30)34-14-33-21/h2-10,14,16,23H,11-13H2,1H3,(H,33,34)(H,35,41)/t16-,23+/m1/s1 | ATSPQHYKZNNJQE-MWTRTKDXSA-N | CC(=O)C1=NN(C2=CC=CC=C21)CC(=O)N3C[C@@H](C[C@H]3C(=O)NC4=CC=CC(=C4F)C5=C(C6=C(C=C5)NC=N6)Cl)F | C29H23ClF2N6O3 | CC(=O)C1=NN(C2=CC=CC=C21)CC(=O)N3CC(CC3C(=O)NC4=CC=CC(=C4F)C5=C(C6=C(C=C5)NC=N6)Cl)F | (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide | (2S,4R)-1-[2-(3-acetyl-1H-indazol-1-yl)acetyl]-N-[3-(7-chloro-1H-1,3-benzodiazol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide | null | null | null |
InChI=1S/C25H31F3N8O3/c1-24(30,25(26,27)28)21(37)34-8-10-35(11-9-34)22(38)31-19-6-7-36(23(39)32-19)16-4-2-15(3-5-16)12-33-13-17-18(14-33)20(17)29/h2-7,17-18,20H,8-14,29-30H2,1H3,(H,31,32,38,39)/t17-,18+,20+,24? | ATSPQIZWLXLMGH-XUMXQSTCSA-N | [H][C@@]12CN(CC3=CC=C(C=C3)N3C=CC(NC(=O)N4CCN(CC4)C(=O)C(C)(N)C(F)(F)F)=NC3=O)C[C@]1([H])[C@H]2N | C25H31F3N8O3 | [H]C12CN(CC3=CC=C(C=C3)N3C=CC(NC(=O)N4CCN(CC4)C(=O)C(C)(N)C(F)(F)F)=NC3=O)CC1([H])C2N | null | 4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-N-[1-(4-{[(1R,5S,6S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl}phenyl)-2-oxo-1,2-dihydropyrimidin-4-yl]piperazine-1-carboxamide | null | null | null |
InChI=1S/C20H18BrClF2N2O2/c1-10(2)28-18(27)7-14(19-16(23)5-13(22)6-17(19)24)15(8-25)12-4-11(3)20(21)26-9-12/h4-6,9-10,14-15H,7H2,1-3H3/t14-,15-/m0/s1 | ATSPRZDSOPEYDP-PTTDRDKLSA-N | CC(C)OC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(Br)C(C)=C1)C1=C(F)C=C(Cl)C=C1F | C20H18BrClF2N2O2 | null | null | propan-2-yl (3S,4R)-4-(6-bromo-5-methylpyridin-3-yl)-3-(4-chloro-2,6-difluorophenyl)-4-cyanobutanoate | null | null | null |
InChI=1S/C10H14N4O3/c1-2-17-9(16)14-4-3-10(6-14)5-7(10)8(15)12-13-11/h7H,2-6H2,1H3 | ATSPXFDVUTVGLM-UHFFFAOYSA-N | CCOC(=O)N1CCC2(C1)CC2C(=O)N=[N+]=[N-] | C10H14N4O3 | CCOC(=O)N1CCC2(C1)CC2C(=O)N=[N+]=[N-] | ethyl 2-carbonazidoyl-5-azaspiro[2.4]heptane-5-carboxylate | ethyl 1-(azidocarbonyl)-5-azaspiro[2.4]heptane-5-carboxylate | null | {"ep":1} | null |
InChI=1S/C27H36N4O3S/c1-5-13-31(35(4,32)33)24-16-21(11-12-22-14-19(22)2)15-23(17-24)25-29-30-26(34-25)27(3,28)18-20-9-7-6-8-10-20/h6-10,15-17,19,22H,5,11-14,18,28H2,1-4H3/t19?,22?,27-/m1/s1 | ATSQJGUPRWZYFA-XTMOMDIJSA-N | CCCN(C1=CC(CCC2CC2C)=CC(=C1)C1=NN=C(O1)[C@](C)(N)CC1=CC=CC=C1)[S](C)(=O)=O | C27H36N4O3S | CCCN(C1=CC(CCC2CC2C)=CC(=C1)C1=NN=C(O1)C(C)(N)CC1=CC=CC=C1)S(C)(=O)=O | N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(2-methylcyclopropyl)ethyl]phenyl]-N-propylmethanesulfonamide | N-(3-{5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl}-5-[2-(2-methylcyclopropyl)ethyl]phenyl)-N-propylmethanesulfonamide | {"alternativeParents":["CHEMONTID:0000038","CHEMONTID:0002811","CHEMONTID:0003899","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0002925","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"... | {"ca":1,"jp":1,"us":2,"wo":1} | null |
InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,16-19H,2,5,8,11,14-15H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,17-16+,19-18+ | ATSYWCBYQOTHJC-CKWOIFSBSA-N | CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C=C/C(=O)O | C20H28O2 | CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C=C/C(=O)O | (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid | (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000339","CHEMONTID:0000333","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Long-chain fatty acid","Unsaturated fatty acid","Straight chain fatty acid","Monocarboxylic acid or derivatives","Ca... | {"jp":1,"ca":1,"us":3} | null |
InChI=1S/C15H16O3/c1-17-11-13-4-8-15(9-5-13)18-14-6-2-12(10-16)3-7-14/h2-9,16H,10-11H2,1H3 | ATTAEMQGXUMEEV-UHFFFAOYSA-N | COCC1=CC=C(C=C1)OC2=CC=C(C=C2)CO | C15H16O3 | COCC1=CC=C(C=C1)OC2=CC=C(C=C2)CO | [4-[4-(methoxymethyl)phenoxy]phenyl]methanol | {4-[4-(methoxymethyl)phenoxy]phenyl}methanol | {"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0002542","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000033","CHEMONTID:0001167","CHEMONTID:0000286","CHEMONTID:0004150","CHEMONTID:0003073"],"directParent":"CHEMONTID:0004155","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat... | {"ep":1} | null |
InChI=1S/C10H14O2/c1-4-5-6-9(2)7-8-10(11)12-3/h7-9H,6H2,1-3H3/b8-7+/t9-/m1/s1 | ATTDKNJQHJPDKC-FCZSHJHJSA-N | COC(=O)\C=C\[C@H](C)CC#CC | C10H14O2 | COC(=O)C=CC(C)CC#CC | null | methyl (2E,4R)-4-methyloct-2-en-6-ynoate | null | null | null |
InChI=1S/C27H25F4N3O4/c1-13-23-18(11-36-13)16-9-17(20(28)10-21(16)33-24(23)32)25(35)34(2)22-12-37-26(6-3-7-26)19-8-14(4-5-15(19)22)38-27(29,30)31/h4-5,8-10,13,22H,3,6-7,11-12H2,1-2H3,(H2,32,33)/t13-,22-/m1/s1 | ATTFUALVCQCWSB-MCMMXHMISA-N | C[C@H]1OCC2=C1C(N)=NC1=CC(F)=C(C=C21)C(=O)N(C)[C@@H]1COC2(CCC2)C2=CC(OC(F)(F)F)=CC=C12 | C27H25F4N3O4 | CC1OCC2=C1C(N)=NC1=CC(F)=C(C=C21)C(=O)N(C)C1COC2(CCC2)C2=CC(OC(F)(F)F)=CC=C12 | null | (3R)-4-amino-7-fluoro-N,3-dimethyl-N-[(4S)-7-(trifluoromethoxy)-3,4-dihydrospiro[2-benzopyran-1,1'-cyclobutan]-4-yl]-1H,3H-furo[3,4-c]quinoline-8-carboxamide | null | null | null |
InChI=1S/C23H30N2O3Si/c1-16-11-12-18(13-19(16)15-24-23(26)27-3)17(2)25-28-21-14-22(21)29(4,5)20-9-7-6-8-10-20/h6-13,21-22H,14-15H2,1-5H3,(H,24,26) | ATTOHYHNRLUCEU-UHFFFAOYSA-N | COC(=O)NCC1=C(C)C=CC(=C1)C(C)=NOC1CC1[Si](C)(C)C1=CC=CC=C1 | C23H30N2O3Si | COC(=O)NCC1=C(C)C=CC(=C1)C(C)=NOC1CC1[Si](C)(C)C1=CC=CC=C1 | null | methyl N-({5-[1-({2-[dimethyl(phenyl)silyl]cyclopropoxy}imino)ethyl]-2-methylphenyl}methyl)carbamate | null | null | null |
InChI=1S/C8H18O7P2.2Na/c1-6(7-4-2-3-5-7)8(9,16(10,11)12)17(13,14)15;;/h6-7,9H,2-5H2,1H3,(H2,10,11,12)(H2,13,14,15);; | ATTPCZVGAHQMQA-UHFFFAOYSA-N | [Na].[Na].CC(C1CCCC1)C(O)([P](O)(O)=O)[P](O)(O)=O | C8H18Na2O7P2 | null | null | (2-cyclopentyl-1-hydroxy-1-phosphonopropyl)phosphonic acid disodium | null | null | null |
InChI=1S/C21H30O7/c1-7-11(2)17(23)27-14-8-9-20(25)10-21(26-6)15(12(3)18(24)28-21)16(22)19(20,5)13(14)4/h7,13-14,16,22,25H,8-10H2,1-6H3/b11-7-/t13-,14-,16+,19-,20-,21+/m0/s1 | ATTRXTZPTLILCG-RHSJQBQKSA-N | CO[C@@]12C[C@@]3(O)CC[C@H](OC(=O)C(\C)=C/C)[C@H](C)[C@@]3(C)[C@H](O)C1=C(C)C(=O)O2 | C21H30O7 | COC12CC3(O)CCC(OC(=O)C(C)=CC)C(C)C3(C)C(O)C1=C(C)C(=O)O2 | [(4S,4aS,5R,6S,8aS,9aR)-4,8a-dihydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate | (4S,4aS,5R,6S,8aS,9aR)-4,8a-dihydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-6-yl (2Z)-2-methylbut-2-enoate | {"alternativeParents":["CHEMONTID:0002047","CHEMONTID:0001550","CHEMONTID:0001634","CHEMONTID:0000324","CHEMONTID:0004472","CHEMONTID:0002223","CHEMONTID:0000346","CHEMONTID:0001670","CHEMONTID:0003626","CHEMONTID:0001661","CHEMONTID:0001292","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:000183... | null | null |
InChI=1S/C22H29ClN2O2S2/c1-5-18-19(23)20(29-24-18)28-17-13-11-16(12-14-17)25(15-9-7-6-8-10-15)21(26)27-22(2,3)4/h6-10,16-17H,5,11-14H2,1-4H3 | ATTVYSOIOWOMGX-UHFFFAOYSA-N | CCC1=NSC(SC2CCC(CC2)N(C(=O)OC(C)(C)C)C2=CC=CC=C2)=C1Cl | C22H29ClN2O2S2 | null | null | tert-butyl N-{4-[(4-chloro-3-ethyl-1,2-thiazol-5-yl)sulfanyl]cyclohexyl}-N-phenylcarbamate | null | null | null |
InChI=1S/C9H10F3N3O2/c1-4(13-8(16)9(10,11)12)7-14-6(15-17-7)5-2-3-5/h4-5H,2-3H2,1H3,(H,13,16)/t4-/m0/s1 | ATTWWXLILOHDQD-BYPYZUCNSA-N | C[C@H](NC(=O)C(F)(F)F)C1=NC(=NO1)C1CC1 | C9H10F3N3O2 | CC(NC(=O)C(F)(F)F)C1=NC(=NO1)C1CC1 | null | N-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2,2,2-trifluoroacetamide | null | null | null |
InChI=1S/C22H20F4N6O2S/c1-4-34-21-18(24)19(27-30(21)2)12-8-9-17(13(10-12)20(25)26)35-11-14-15(23)6-5-7-16(14)32-22(33)31(3)28-29-32/h5-10,20H,4,11H2,1-3H3 | ATUATNPXHNMNSY-UHFFFAOYSA-N | CCOC1=C(F)C(=NN1C)C1=CC(C(F)F)=C(SCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1 | C22H20F4N6O2S | null | null | 1-[2-({[2-(difluoromethyl)-4-(5-ethoxy-4-fluoro-1-methyl-1H-pyrazol-3-yl)phenyl]sulfanyl}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C20H25IN8O2S/c1-7-16(23-22-13(3)18-17(21)19(31-6)27(4)24-18)32-11-14-12(2)9-8-10-15(14)29-20(30)28(5)25-26-29/h8-10H,7,11H2,1-6H3 | ATUCEARRMBOBRP-UHFFFAOYSA-N | CCC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C)C1=NN(C)C(OC)=C1I | C20H25IN8O2S | null | null | 1-(2-{[(1-{2-[1-(4-iodo-5-methoxy-1-methyl-1H-pyrazol-3-yl)ethylidene]hydrazin-1-ylidene}propyl)sulfanyl]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C102H177N35O28S/c1-18-53(12)80(98(163)132-67(37-51(8)9)96(161)136-81(57(16)139)99(164)125-59(82(107)147)29-33-166-17)135-79(146)45-115-83(148)54(13)119-84(149)55(14)120-91(156)68(39-58-42-112-47-118-58)131-95(160)69(40-75(106)142)124-78(145)44-117-87(152)71(46-138)134-85(150)56(15)121-97(162)72-24-21-32-137(72... | ATUFYNRCPHKUCL-YQSNPDSASA-N | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC... | C102H177N35O28S | null | null | (2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-4-carbamoylbutanamido]acetamido}-5-carbamimidamidopentanamido]-4-methylpentanamido]-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-[({[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S,2S)-1-{[(1S)-1-{[(1S,2R)... | null | null | null |
InChI=1S/C27H26P2.C6H6N3O4.3CO.Mn/c1-5-14-24(15-6-1)28(25-16-7-2-8-17-25)22-13-23-29(26-18-9-3-10-19-26)27-20-11-4-12-21-27;1-12-5(10)3-4(6(11)13-2)8-9-7-3;3*1-2;/h1-12,14-21H,13,22-23H2;1-2H3;;;;/q;-1;;;;+1 | ATUHOOWGTYPBMX-UHFFFAOYSA-N | COC(=O)C1=N[N-](N=C1C(=O)OC)[Mn+]1(C#[O])(C#[O])(C#[O])[P](CCC[P]1(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |c:7,29,31,36,38,43,45,50,52,t:4,27,34,41,48,(,10.44,;1.61,9.51,;2.84,10.22,;2.84,11.64,;4.07,9.51,;5.46,10.53,;6.79,9.51,;6.24,7.94,;4.55,7.94,;3.32,7.23,;3.32,5.81,;2.09,7.94,;.74,7.16,;9.24,10.93,;6.41... | C36H32MnN3O7P2 | null | null | null | null | null | null |
InChI=1S/C14H9Br2IN4O2/c1-2-8-5-19-13(22-8)11-12(10(16)9(15)6-18-11)23-14-20-3-7(17)4-21-14/h3-6H,2H2,1H3 | ATUJHJLTSRMYQI-UHFFFAOYSA-N | CCC1=CN=C(O1)C1=C(OC2=NC=C(I)C=N2)C(Br)=C(Br)C=N1 | C14H9Br2IN4O2 | null | null | 2-{[4,5-dibromo-2-(5-ethyl-1,3-oxazol-2-yl)pyridin-3-yl]oxy}-5-iodopyrimidine | null | null | null |
InChI=1S/C17H19F3N2O3/c1-8-2-4-10(5-3-8)21-16(23)13-15(22-25-17(13)24)9-6-11(18)14(20)12(19)7-9/h6-8,10,13,15,22H,2-5H2,1H3,(H,21,23) | ATULRYHLWQSIOO-UHFFFAOYSA-N | CC1CCC(CC1)NC(=O)C1C(NOC1=O)C1=CC(F)=C(F)C(F)=C1 | C17H19F3N2O3 | null | null | N-(4-methylcyclohexyl)-5-oxo-3-(3,4,5-trifluorophenyl)-1,2-oxazolidine-4-carboxamide | null | null | null |
InChI=1S/C20H24N4O3S2.C2H2O4/c1-3-23(4-2)9-11-27-19-15-7-5-6-8-16(15)22-17(19)14-29(25,26)18-13-21-20-24(18)10-12-28-20;3-1(4)2(5)6/h5-8,10,12-13,22H,3-4,9,11,14H2,1-2H3;(H,3,4)(H,5,6) | ATULZECOJZGLER-UHFFFAOYSA-N | OC(=O)C(O)=O.CCN(CC)CCOC1=C(C[S](=O)(=O)C2=CN=C3SC=CN23)NC2=CC=CC=C12 | C22H26N4O7S2 | null | null | diethyl(2-{[2-({imidazo[2,1-b][1,3]thiazole-5-sulfonyl}methyl)-1H-indol-3-yl]oxy}ethyl)amine; oxalic acid | null | null | null |
InChI=1S/C16H24ClNO2/c1-15(2,3)11-7-10(18-13(19)9-17)8-12(14(11)20)16(4,5)6/h7-8,20H,9H2,1-6H3,(H,18,19) | ATUMBHOCJKECNA-UHFFFAOYSA-N | CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)NC(=O)CCl | C16H24ClNO2 | CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)NC(=O)CCl | 2-chloro-N-(3,5-ditert-butyl-4-hydroxyphenyl)acetamide | 2-chloro-N-(3,5-di-tert-butyl-4-hydroxyphenyl)acetamide | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0003282","CHEMONTID:0000134","CHEMONTID:0004527","CHEMONTID:0001663","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001026"],"substituents":["Phenylpropane","Anilide","N-arylamide","Phenol","Chloroa... | {"us":3} | null |
InChI=1S/C8H7F3N2O3/c1-15-4-3-12-5(7(14)16-2)6(13-4)8(9,10)11/h3H,1-2H3 | ATUPOIVWZLPFOL-UHFFFAOYSA-N | COC1=CN=C(C(=N1)C(F)(F)F)C(=O)OC | C8H7F3N2O3 | COC1=CN=C(C(=N1)C(F)(F)F)C(=O)OC | methyl 5-methoxy-3-(trifluoromethyl)pyrazine-2-carboxylate | methyl 5-methoxy-3-(trifluoromethyl)pyrazine-2-carboxylate | null | null | null |
InChI=1S/C13H16N2O5/c1-8-2-4-9(5-3-8)7-20-13(19)15-10(12(17)18)6-11(14)16/h2-5,10H,6-7H2,1H3,(H2,14,16)(H,15,19)(H,17,18)/t10-/m1/s1 | ATUQONHJGXKRKD-SNVBAGLBSA-N | CC1=CC=C(COC(=O)N[C@H](CC(N)=O)C(O)=O)C=C1 | C13H16N2O5 | CC1=CC=C(COC(=O)NC(CC(N)=O)C(O)=O)C=C1 | null | (2R)-3-carbamoyl-2-({[(4-methylphenyl)methoxy]carbonyl}amino)propanoic acid | null | null | null |
InChI=1S/C27H33F4NS2/c1-5-7-19(3)8-14-23(6-2)34-26(16-17-33-25-15-9-20(4)18-24(25)28)32-22-12-10-21(11-13-22)27(29,30)31/h9-13,15-19,23H,5-8,14H2,1-4H3/b17-16+,32-26? | ATUSEXVSTKCMSN-ZWUXEYHCSA-N | CCCC(C)CCC(CC)SC(\C=C\SC1=C(F)C=C(C)C=C1)=NC1=CC=C(C=C1)C(F)(F)F | C27H33F4NS2 | null | null | (2E)-3-[(2-fluoro-4-methylphenyl)sulfanyl]-1-[(6-methylnonan-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C26H32N8O2.ClH/c35-24(18-4-1-5-18)30-11-3-10-29-23-21(17-8-9-17)15-32-26(34-23)33-20-7-2-6-19(14-20)25(36)31-16-22-27-12-13-28-22;/h2,6-7,12-15,17-18H,1,3-5,8-11,16H2,(H,27,28)(H,30,35)(H,31,36)(H2,29,32,33,34);1H | ATUTZZTUJLRUKM-UHFFFAOYSA-N | Cl.O=C(NCCCNC1=NC(NC2=CC(=CC=C2)C(=O)NCC2=NC=CN2)=NC=C1C1CC1)C1CCC1 | C26H33ClN8O2 | null | null | 3-[(4-{[3-(cyclobutylformamido)propyl]amino}-5-cyclopropylpyrimidin-2-yl)amino]-N-[(1H-imidazol-2-yl)methyl]benzamide hydrochloride | null | null | null |
InChI=1S/C19H15ClF3N5O/c20-16-12(8-24)17(25)28-18(27-16)26-15(10-4-5-10)11-7-6-9-2-1-3-13(14(9)11)29-19(21,22)23/h1-3,7,10,15H,4-6H2,(H3,25,26,27,28) | ATUUFHLHKRLNBL-UHFFFAOYSA-N | NC1=C(C#N)C(Cl)=NC(NC(C2CC2)C2=CCC3=CC=CC(OC(F)(F)F)=C23)=N1 | C19H15ClF3N5O | null | null | 4-amino-6-chloro-2-({cyclopropyl[4-(trifluoromethoxy)-1H-inden-3-yl]methyl}amino)pyrimidine-5-carbonitrile | null | null | null |
InChI=1S/C23H17F8N5O4/c1-10(2)39-16-6-4-5-15(36-21(37)35(3)33-34-36)12(16)9-38-17-8-14(24)11(7-13(17)22(26,27)28)20-32-18(19(25)40-20)23(29,30)31/h4-8,10H,9H2,1-3H3 | ATUUHSWUSHOLDW-UHFFFAOYSA-N | CC(C)OC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=NC(=C(F)O2)C(F)(F)F)C(F)=C1)C(F)(F)F | C23H17F8N5O4 | null | null | 1-[2-({5-fluoro-4-[5-fluoro-4-(trifluoromethyl)-1,3-oxazol-2-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-(propan-2-yloxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C20H14OS/c21-18-9-8-15-12-17(7-6-16(15)13-18)20-11-10-19(22-20)14-4-2-1-3-5-14/h1-13,21H | ATUUTYGQCYGSNC-UHFFFAOYSA-N | C1=CC=C(C=C1)C2=CC=C(S2)C3=CC4=C(C=C3)C=C(C=C4)O | C20H14OS | C1=CC=C(C=C1)C2=CC=C(S2)C3=CC4=C(C=C3)C=C(C=C4)O | 6-(5-phenylthiophen-2-yl)naphthalen-2-ol | 6-(5-phenylthiophen-2-yl)naphthalen-2-ol | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003481","CHEMONTID:0004646","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0000323","CHEMONTID:0004150"],"substituents":["2-naphthol","1-hydroxy-2-unsubstituted benzenoid","2,5-disubstituted thiophene","Phenol","Monocyclic benzene moiety","Heteroaromatic com... | {"wo":1,"ep":1,"us":2} | null |
InChI=1S/C34H47N5O10/c1-6-39(7-2)22-9-8-21-16-23(28(45)49-24(21)17-22)27(44)35-14-15-38-31(48)34(5)19-32(3,29(46)36-12-10-25(40)41)18-33(4,20-34)30(47)37-13-11-26(42)43/h8-9,16-17H,6-7,10-15,18-20H2,1-5H3,(H,35,44)(H,36,46)(H,37,47)(H,38,48)(H,40,41)(H,42,43)/t32-,33+,34- | ATUXZKPWPHKPFZ-NZEZUYSSSA-N | CCN(CC)C1=CC=C2C=C(C(=O)NCCNC(=O)[C@@]3(C)C[C@](C)(C[C@](C)(C3)C(=O)NCCC(O)=O)C(=O)NCCC(O)=O)C(=O)OC2=C1 | C34H47N5O10 | null | null | 3-{[(1S,3R,5s)-3-[(2-carboxyethyl)carbamoyl]-5-[(2-{[7-(diethylamino)-2-oxo-2H-chromen-3-yl]formamido}ethyl)carbamoyl]-1,3,5-trimethylcyclohexyl]formamido}propanoic acid | null | null | null |
InChI=1S/C30H22F3N3O7/c1-3-35-27(39)22(23(25(34-35)42-2)43-29(41)20-12-8-5-9-13-20)28(40)36(26(38)19-10-6-4-7-11-19)21-16-14-18(15-17-21)24(37)30(31,32)33/h4-17H,3H2,1-2H3 | ATVCQIRPIZDLJK-UHFFFAOYSA-N | CCN1N=C(OC)C(OC(=O)C2=CC=CC=C2)=C(C(=O)N(C(=O)C2=CC=CC=C2)C2=CC=C(C=C2)C(=O)C(F)(F)F)C1=O | C30H22F3N3O7 | null | null | 1-ethyl-3-methoxy-6-oxo-5-({1-phenyl-N-[4-(2,2,2-trifluoroacetyl)phenyl]formamido}carbonyl)-1,6-dihydropyridazin-4-yl benzoate | null | null | null |
InChI=1S/C14H16N2O3S2/c15-10-20-9-14(17)11-4-3-7-13(8-11)21(18,19)16-12-5-1-2-6-12/h3-4,7-8,12,16H,1-2,5-6,9H2 | ATVFXYPYPBIJSR-UHFFFAOYSA-N | O=C(CSC#N)C1=CC=CC(=C1)[S](=O)(=O)NC1CCCC1 | C14H16N2O3S2 | null | null | 3-[2-(cyanosulfanyl)acetyl]-N-cyclopentylbenzene-1-sulfonamide | null | null | null |
InChI=1S/C23H30O2/c1-3-5-7-8-10-20-13-17-22(18-14-20)25-23(24)21-15-11-19(12-16-21)9-6-4-2/h11-18H,3-10H2,1-2H3 | ATVKSMZKGMHNIH-UHFFFAOYSA-N | CCCCCCC1=CC=C(OC(=O)C2=CC=C(CCCC)C=C2)C=C1 | C23H30O2 | null | null | 4-hexylphenyl 4-butylbenzoate | null | {"de":2,"gb":2,"it":1,"nl":3,"us":4} | null |
InChI=1S/C56H33N7O/c57-33-39-13-9-18-47-45(16-10-17-46(39)47)36-21-23-38(24-22-36)54-61-53(37-11-3-1-4-12-37)62-55(63-54)40-25-26-49(60-35-40)41-31-42(34-58)52-51(32-41)64-50-20-8-7-19-48(50)56(52,43-14-5-2-6-15-43)44-27-29-59-30-28-44/h1-32,35H | ATVRIWJCDDNKHE-UHFFFAOYSA-N | N#CC1=CC=CC2=C1C=CC=C2C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=C(N=C1)C1=CC(C#N)=C2C(OC3=CC=CC=C3C2(C2=CC=CC=C2)C2=CC=NC=C2)=C1 | C56H33N7O | N#CC1=CC=CC2=C1C=CC=C2C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=C(N=C1)C1=CC(C#N)=C2C(OC3=CC=CC=C3C2(C2=CC=CC=C2)C2=CC=NC=C2)=C1 | null | 3-(5-{4-[4-(5-cyanonaphthalen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl}pyridin-2-yl)-9-phenyl-9-(pyridin-4-yl)-9H-xanthene-1-carbonitrile | null | null | null |
InChI=1S/C10H16N2OS/c1-7(13)6-8-9(10(2,3)4)11-12(5)14-8/h6H,1-5H3 | ATVTVCIPCIGJMP-UHFFFAOYSA-N | CN1SC(=CC(C)=O)C(=N1)C(C)(C)C | C10H16N2OS | CN1SC(=CC(C)=O)C(=N1)C(C)(C)C | null | 1-(4-tert-butyl-2-methyl-2,5-dihydro-1,2,3-thiadiazol-5-ylidene)propan-2-one | null | null | null |
InChI=1S/C15H24O2/c1-12(2)5-4-6-13(3)7-8-15(16)14-9-10-17-11-14/h5,9-11,13,15-16H,4,6-8H2,1-3H3/t13-,15-/m0/s1 | ATVUIKNEAOAMPG-ZFWWWQNUSA-N | C[C@@H](CCC=C(C)C)CC[C@H](O)C1=COC=C1 | C15H24O2 | CC(CCC=C(C)C)CCC(O)C1=COC=C1 | null | (1S,4S)-1-(furan-3-yl)-4,8-dimethylnon-7-en-1-ol | null | null | null |
InChI=1S/C30H44N4O4/c1-5-8-13-33(30-31-17-22(7-3)18-32-30)14-15-34-19-24(23-10-12-26-27(16-23)38-20-37-26)28(29(35)36)25(34)11-9-21(4)6-2/h10,12,16-18,21,24-25,28H,5-9,11,13-15,19-20H2,1-4H3,(H,35,36)/t21?,24-,25+,28-/m1/s1 | ATVURRVGNZMWHA-HTCYHOELSA-N | CCCCN(CCN1C[C@@H]([C@H]([C@@H]1CCC(C)CC)C(O)=O)C1=CC=C2OCOC2=C1)C1=NC=C(CC)C=N1 | C30H44N4O4 | null | null | (2S,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[butyl(5-ethylpyrimidin-2-yl)amino]ethyl}-2-(3-methylpentyl)pyrrolidine-3-carboxylic acid | null | null | null |
InChI=1S/C19H25NO/c1-19(2)14-17(12-16-6-4-3-5-7-16)13-18(15-19)20-8-10-21-11-9-20/h3-7,12-13H,8-11,14-15H2,1-2H3/b17-12- | ATVVZHSHGSIHFR-ATVHPVEESA-N | CC1(C)C\C(=C/C2=CC=CC=C2)C=C(C1)N1CCOCC1 | C19H25NO | null | null | 4-[(3E)-5,5-dimethyl-3-(phenylmethylidene)cyclohex-1-en-1-yl]morpholine | null | null | null |
InChI=1S/C22H19N7O/c1-27-11-19(23-12-27)14-5-8-17-15(9-14)10-28(22(17)30)20-4-2-3-18(25-20)21-26-24-13-29(21)16-6-7-16/h2-5,8-9,11-13,16H,6-7,10H2,1H3 | ATVWMGIUIKAOFB-UHFFFAOYSA-N | CN1C=C(N=C1)C2=CC3=C(C=C2)C(=O)N(C3)C4=CC=CC(=N4)C5=NN=CN5C6CC6 | C22H19N7O | CN1C=C(N=C1)C2=CC3=C(C=C2)C(=O)N(C3)C4=CC=CC(=N4)C5=NN=CN5C6CC6 | 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridin-2-yl]-5-(1-methylimidazol-4-yl)-3H-isoindol-1-one | 2-[6-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl]-5-(1-methyl-1H-imidazol-4-yl)-2,3-dihydro-1H-isoindol-1-one | null | null | null |
InChI=1S/C37H51ClFN7O4Si/c1-36(2,3)21-49-35(48)23-11-13-46(14-12-23)26-15-24(16-26)34(47)43-33-19-32(40-22-41-33)42-30-18-29(27-17-25(38)9-10-28(27)39)44-45-31(30)20-50-51(7,8)37(4,5)6/h9-10,17-19,22-24,26H,11-16,20-21H2,1-8H3,(H2,40,41,42,43,44,47)/t24-,26+ | ATVZWFIRMWUJLD-OGLKEZPNSA-N | CC(C)(C)COC(=O)C1CCN(CC1)[C@H]1C[C@H](C1)C(=O)NC1=NC=NC(NC2=C(CO[Si](C)(C)C(C)(C)C)N=NC(=C2)C2=C(F)C=CC(Cl)=C2)=C1 | C37H51ClFN7O4Si | CC(C)(C)COC(=O)C1CCN(CC1)C1CC(C1)C(=O)NC1=NC=NC(NC2=C(CO[Si](C)(C)C(C)(C)C)N=NC(=C2)C2=C(F)C=CC(Cl)=C2)=C1 | null | 2,2-dimethylpropyl 1-[(1s,3s)-3-({6-[(3-{[(tert-butyldimethylsilyl)oxy]methyl}-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl)amino]pyrimidin-4-yl}carbamoyl)cyclobutyl]piperidine-4-carboxylate | null | null | null |
InChI=1S/C25H31BrN2O5/c1-7-9-16-10-11-17-12-15(5)21(31-6)19(18(17)13-16)20-22(33-25(30)32-14(3)4)23(26)27-28(8-2)24(20)29/h10-11,13-15H,7-9,12H2,1-6H3 | ATWCODGNAAJCFN-UHFFFAOYSA-N | CCCC1=CC=C2CC(C)C(OC)=C(C2=C1)C1=C(OC(=O)OC(C)C)C(Br)=NN(CC)C1=O | C25H31BrN2O5 | null | null | 3-bromo-1-ethyl-5-(2-methoxy-3-methyl-7-propyl-3,4-dihydronaphthalen-1-yl)-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate | null | null | null |
InChI=1S/C21H27N5O3/c27-19(26-29)9-3-1-2-6-12-22-20(28)16-13-23-21(24-14-16)25-18-11-10-15-7-4-5-8-17(15)18/h4-5,7-8,13-14,18,29H,1-3,6,9-12H2,(H,22,28)(H,26,27)(H,23,24,25) | ATWFNTCPBRGVRP-UHFFFAOYSA-N | C1CC2=CC=CC=C2C1NC3=NC=C(C=N3)C(=O)NCCCCCCC(=O)NO | C21H27N5O3 | C1CC2=CC=CC=C2C1NC3=NC=C(C=N3)C(=O)NCCCCCCC(=O)NO | 2-(2,3-dihydro-1H-inden-1-ylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide | 7-({2-[(2,3-dihydro-1H-inden-1-yl)amino]pyrimidin-5-yl}formamido)-N-hydroxyheptanamide | null | null | null |
InChI=1S/C21H28N2O2S/c1-17(2)19-9-11-21(12-10-19)26(24,25)23(20-13-14-22(3)16-20)15-18-7-5-4-6-8-18/h4-12,17,20H,13-16H2,1-3H3 | ATWFRCWRTISZSL-UHFFFAOYSA-N | CC(C)C1=CC=C(C=C1)[S](=O)(=O)N(CC1=CC=CC=C1)C1CCN(C)C1 | C21H28N2O2S | CC(C)C1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CC=C2)C3CCN(C3)C | N-benzyl-N-(1-methylpyrrolidin-3-yl)-4-propan-2-ylbenzenesulfonamide | N-benzyl-N-(1-methylpyrrolidin-3-yl)-4-(propan-2-yl)benzene-1-sulfonamide | {"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0000355","CHEMONTID:0004233","CHEMONTID:0001585","CHEMONTID:0003449","CHEMONTID:0003137","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000031","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul... | {"wo":2} | null |
InChI=1S/C26H29ClN4O4/c1-15-12-29-26(32)21-22(15)31-23(24(21)30-19-8-5-7-18(27)25(19)33-2)17-9-10-28-13-20(17)35-14-16-6-3-4-11-34-16/h5,7-10,13,15-16,30-31H,3-4,6,11-12,14H2,1-2H3,(H,29,32)/t15-,16-/m0/s1 | ATWIMCBQJGVGAV-HOTGVXAUSA-N | C[C@H]1CNC(=O)C2=C1NC(=C2NC3=C(C(=CC=C3)Cl)OC)C4=C(C=NC=C4)OC[C@@H]5CCCCO5 | C26H29ClN4O4 | CC1CNC(=O)C2=C1NC(=C2NC3=C(C(=CC=C3)Cl)OC)C4=C(C=NC=C4)OCC5CCCCO5 | (7S)-3-(3-chloro-2-methoxyanilino)-7-methyl-2-[3-[[(2S)-oxan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one | (7S)-3-[(3-chloro-2-methoxyphenyl)amino]-7-methyl-2-(3-{[(2S)-oxan-2-yl]methoxy}pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one | null | null | null |
InChI=1S/C22H25NO2/c1-3-7-18(8-4-1)22(19-9-5-2-6-10-19)20(11-12-25-22)13-23-14-21(15-23)16-24-17-21/h1-10,20H,11-17H2 | ATWKFVWAGJXYHX-UHFFFAOYSA-N | C(C1CCOC1(C1=CC=CC=C1)C1=CC=CC=C1)N1CC2(COC2)C1 | C22H25NO2 | null | null | 6-[(2,2-diphenyloxolan-3-yl)methyl]-2-oxa-6-azaspiro[3.3]heptane | null | null | null |
InChI=1S/C15H13ClFNO4S/c1-21-14(20)10(6-19)4-9-5-12(2-3-13(9)16)22-7-11-8-23-15(17)18-11/h2-3,5-6,8,19H,4,7H2,1H3 | ATWLZPPSGMIQCX-UHFFFAOYSA-N | COC(=O)C(CC1=CC(OCC2=CSC(F)=N2)=CC=C1Cl)=CO | C15H13ClFNO4S | null | null | methyl 2-({2-chloro-5-[(2-fluoro-1,3-thiazol-4-yl)methoxy]phenyl}methyl)-3-hydroxyprop-2-enoate | null | null | null |
InChI=1S/C15H8Cl2N4/c16-12-5-3-4-10(15(12)17)8-11(9-18)21-14-7-2-1-6-13(14)19-20-21/h1-8H/b11-8+ | ATWODCNSBYPJKO-DHZHZOJOSA-N | ClC1=CC=CC(\C=C(/C#N)N2N=NC3=CC=CC=C23)=C1Cl | C15H8Cl2N4 | ClC1=CC=CC(C=C(C#N)N2N=NC3=CC=CC=C23)=C1Cl | (E)-2-(benzotriazol-1-yl)-3-(2,3-dichlorophenyl)prop-2-enenitrile | (2E)-2-(1H-1,2,3-benzotriazol-1-yl)-3-(2,3-dichlorophenyl)prop-2-enenitrile | {"alternativeParents":["CHEMONTID:0002564","CHEMONTID:0001030","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000315","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ... | null | null |
InChI=1S/C17H19ClN4O2/c1-3-16(23)19-9-13-7-11-8-14(18)15(21-17(11)20-13)5-4-12-6-10(2)24-22-12/h6-8H,3-5,9H2,1-2H3,(H,19,23)(H,20,21)/i2D3 | ATWOTHFVJJNECC-BMSJAHLVSA-N | [2H]C([2H])([2H])C1=CC(CCC2=C(Cl)C=C3C=C(CNC(=O)CC)NC3=N2)=NO1 | C17H19ClN4O2 | [2H]C([2H])([2H])C1=CC(CCC2=C(Cl)C=C3C=C(CNC(=O)CC)NC3=N2)=NO1 | null | N-[(5-chloro-6-{2-[5-(²H₃)methyl-1,2-oxazol-3-yl]ethyl}-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]propanamide | null | null | null |
InChI=1S/C26H31F4NOS2/c1-5-22(11-6-8-18(2)3)34-25(31-20-10-7-9-19(16-20)26(28,29)30)14-15-33-24-13-12-21(32-4)17-23(24)27/h7,9-10,12-18,22H,5-6,8,11H2,1-4H3/b15-14+,31-25? | ATWOVZVPMLINOS-PCSWQTRHSA-N | CCC(CCCC(C)C)SC(\C=C\SC1=C(F)C=C(OC)C=C1)=NC1=CC(=CC=C1)C(F)(F)F | C26H31F4NOS2 | null | null | (2E)-3-[(2-fluoro-4-methoxyphenyl)sulfanyl]-1-[(7-methyloctan-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C13H15N5O2S2/c14-16-11-6-8-12(9-7-11)22(19,20)18-17-13(21)15-10-4-2-1-3-5-10/h1-9,16,18H,14H2,(H2,15,17,21) | ATWQRZXLCPRMRZ-UHFFFAOYSA-N | NNC1=CC=C(C=C1)[S](=O)(=O)NNC(=S)NC1=CC=CC=C1 | C13H15N5O2S2 | null | null | 3-(4-hydrazinylbenzenesulfonamido)-1-phenylthiourea | null | null | null |
InChI=1S/C21H14Cl2F9N3O/c1-35-18(21(30,31)32,11-3-5-13(15(23)7-11)20(27,28)29)8-16(34-35)10-2-4-12(14(22)6-10)17(36)33-9-19(24,25)26/h2-7H,8-9H2,1H3,(H,33,36) | ATWRKAPAIMHHEU-UHFFFAOYSA-N | CN1N=C(CC1(C1=CC(Cl)=C(C=C1)C(F)(F)F)C(F)(F)F)C1=CC(Cl)=C(C=C1)C(=O)NCC(F)(F)F | C21H14Cl2F9N3O | null | null | 2-chloro-4-{5-[3-chloro-4-(trifluoromethyl)phenyl]-1-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl}-N-(2,2,2-trifluoroethyl)benzamide | null | null | null |
InChI=1S/C21H24ClN7O2S/c22-15-1-3-17(4-2-15)31-13-18(30)28-11-9-27(10-12-28)16-5-7-29(8-6-16)21-19-20(23-14-24-21)26-32-25-19/h1-4,14,16H,5-13H2 | ATWVWZWWCZWGFM-UHFFFAOYSA-N | ClC1=CC=C(OCC(=O)N2CCN(CC2)C2CCN(CC2)C2=NC=NC3=NSN=C23)C=C1 | C21H24ClN7O2S | null | null | 2-(4-chlorophenoxy)-1-[4-(1-{[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-yl}piperidin-4-yl)piperazin-1-yl]ethan-1-one | null | null | null |
InChI=1S/C14H15N/c1-11-7-3-4-8-13(11)12(2)14-9-5-6-10-15-14/h3-10,12H,1-2H3/t12-/m0/s1 | ATWZJMBFODCUBR-LBPRGKRZSA-N | CC1=CC=CC=C1[C@H](C)C2=CC=CC=N2 | C14H15N | CC1=CC=CC=C1C(C)C2=CC=CC=N2 | 2-[(1S)-1-(2-methylphenyl)ethyl]pyridine | 2-[(1S)-1-(2-methylphenyl)ethyl]pyridine | null | null | null |
InChI=1S/C25H26F8N4OSi/c1-35-13-18(21(34-35)22(26)27)23(38)37(16-7-8-16)11-14-5-6-17(10-19(14)39(2,3)4)36-12-15(24(28,29)30)9-20(36)25(31,32)33/h5-6,9-10,12-13,16,22H,7-8,11H2,1-4H3 | ATXAFRJSSAJHEB-UHFFFAOYSA-N | CN1C=C(C(=O)N(CC2=C(C=C(C=C2)N2C=C(C=C2C(F)(F)F)C(F)(F)F)[Si](C)(C)C)C2CC2)C(=N1)C(F)F | C25H26F8N4OSi | null | null | N-({4-[2,4-bis(trifluoromethyl)-1H-pyrrol-1-yl]-2-(trimethylsilyl)phenyl}methyl)-N-cyclopropyl-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C9H4F3N5/c10-9(11,12)5-1-6-13-3-15-8-16-4-14-7(2-5)17(6)8/h1-4H | ATXAWYDAWHPBHU-UHFFFAOYSA-N | FC(F)(F)C1=CC2=NC=NC3=NC=NC(=C1)N23 | C9H4F3N5 | null | null | 11-(trifluoromethyl)-2,4,6,8,13-pentaazatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5,7,9,11-hexaene | null | null | null |
InChI=1S/C28H42F2N4O/c1-19(2)32-10-12-33(13-11-32)25-8-5-9-28(29,30)26(25)31-27(35)34-17-23-15-22(16-24(23)18-34)21-7-4-6-20(3)14-21/h4,6-7,14,19,22-26H,5,8-13,15-18H2,1-3H3,(H,31,35)/t22-,23-,24+,25-,26+/m0/s1 | ATXBVKUPZYPARJ-HEXNFIEUSA-N | [H][C@@]12C[C@@H](C[C@]1([H])CN(C2)C(=O)N[C@@H]1[C@H](CCCC1(F)F)N1CCN(CC1)C(C)C)C1=CC(C)=CC=C1 | C28H42F2N4O | null | null | (3aR,5R,6aS)-N-[(1R,6S)-2,2-difluoro-6-[4-(propan-2-yl)piperazin-1-yl]cyclohexyl]-5-(3-methylphenyl)-octahydrocyclopenta[c]pyrrole-2-carboxamide | null | null | null |
InChI=1S/C20H19NO2/c1-14-9-11-15(12-10-14)18-17-8-5-13-21(19(17)23-20(18)22)16-6-3-2-4-7-16/h2-4,6-7,9-12,19H,5,8,13H2,1H3 | ATXGPVZVLORCFA-UHFFFAOYSA-N | CC1=CC=C(C=C1)C1=C2CCCN(C2OC1=O)C1=CC=CC=C1 | C20H19NO2 | null | null | 3-(4-methylphenyl)-7-phenyl-2H,4H,5H,6H,7H,7aH-furo[2,3-b]pyridin-2-one | null | null | null |
InChI=1S/C43H41BN2O2/c1-41(2)42(3,4)48-44(47-41)32-21-23-35-34-22-20-31(27-36(34)43(37(35)28-32)24-11-6-12-25-43)30-16-13-17-33(26-30)46-39-19-10-9-18-38(39)45-40(46)29-14-7-5-8-15-29/h5,7-10,13-23,26-28H,6,11-12,24-25H2,1-4H3 | ATXNPSJCIQRGDO-UHFFFAOYSA-N | B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4=C(C35CCCCC5)C=C(C=C4)C6=CC(=CC=C6)N7C8=CC=CC=C8N=C7C9=CC=CC=C9 | C43H41BN2O2 | B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4=C(C35CCCCC5)C=C(C=C4)C6=CC(=CC=C6)N7C8=CC=CC=C8N=C7C9=CC=CC=C9 | 2-phenyl-1-[3-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclohexane-1,9'-fluorene]-2'-yl]phenyl]benzimidazole | 2-phenyl-1-{3-[2'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclohexane-1,9'-fluoren]-7'-yl]phenyl}-1H-1,3-benzodiazole | null | null | null |
InChI=1S/C65H46N2/c1-65(2)63-22-12-11-21-60(63)61-38-36-54(42-64(61)65)67(53-35-37-59-57-19-8-7-17-55(57)56-18-9-10-20-58(56)62(59)41-53)50-31-25-46(26-32-50)45-23-29-49(30-24-45)66(51-33-27-43-13-3-5-15-47(43)39-51)52-34-28-44-14-4-6-16-48(44)40-52/h3-42H,1-2H3 | ATXPMPAZAKPROT-UHFFFAOYSA-N | CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC2=C(C=CC=C2)C=C1)C1=CC2=C(C=CC=C2)C=C1)C1=CC2=C3C=CC=CC3=C3C=CC=CC3=C2C=C1 | C65H46N2 | null | null | N4-(9,9-dimethyl-9H-fluoren-2-yl)-N4',N4'-bis(naphthalen-2-yl)-N4-(triphenylen-2-yl)-[1,1'-biphenyl]-4,4'-diamine | null | null | null |
InChI=1S/C20H16F3N3O5/c1-25(2)26-18(28)15(10-7-8-13-14(9-10)31-20(22,23)30-13)16(19(26)29)17(27)24-12-6-4-3-5-11(12)21/h3-9,15-16H,1-2H3,(H,24,27) | ATXPQDPKTLRKDH-UHFFFAOYSA-N | CN(C)N1C(=O)C(C(C1=O)C1=CC=C2OC(F)(F)OC2=C1)C(=O)NC1=C(F)C=CC=C1 | C20H16F3N3O5 | null | null | 4-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-1-(dimethylamino)-N-(2-fluorophenyl)-2,5-dioxopyrrolidine-3-carboxamide | null | null | null |
InChI=1S/C25H25ClN4O2S/c1-16-7-8-19(26)20(13-16)29-25(31)30-11-9-18(10-12-30)24-28-21(15-33-24)22-14-27-23(32-22)17-5-3-2-4-6-17/h2-8,13,15,18,22H,9-12,14H2,1H3,(H,29,31) | ATXTWJZHZGMDAF-UHFFFAOYSA-N | CC1=CC(NC(=O)N2CCC(CC2)C2=NC(=CS2)C2CN=C(O2)C2=CC=CC=C2)=C(Cl)C=C1 | C25H25ClN4O2S | null | null | N-(2-chloro-5-methylphenyl)-4-[4-(2-phenyl-4,5-dihydro-1,3-oxazol-5-yl)-1,3-thiazol-2-yl]piperidine-1-carboxamide | null | null | null |
InChI=1S/C5H6O.2ClH.2Zn/c1-4-5(2,3)6;;;;/h2-3H3;2*1H;;/q-1;;;+1;+2/p-2 | ATXVVDPWDDUEPL-UHFFFAOYSA-L | CC(C)(O[Zn]Cl)C#C[Zn]Cl | C5H6Cl2OZn2 | null | null | chloro({[4-(chlorozincio)-2-methylbut-3-yn-2-yl]oxy})zinc | null | null | null |
InChI=1S/C13H9NO2/c1-16-8-2-3-10-11(6-8)9-4-5-14-7-12(9)13(10)15/h2-7H,1H3 | ATXWAGOKXBOMDJ-UHFFFAOYSA-N | COC1=CC=C2C(=O)C3=CN=CC=C3C2=C1 | C13H9NO2 | null | null | 6-methoxy-9H-indeno[2,1-c]pyridin-9-one | null | null | null |
InChI=1S/C23H31ClF7NOS2/c1-5-12-20(19(34)32(7-3)8-4,18(6-2)16-10-9-11-17(24)15-16)35(33)14-13-21(25,26)22(27,28)23(29,30)31/h9-11,15,18H,5-8,12-14H2,1-4H3 | ATXYJUIGLWKTFW-UHFFFAOYSA-N | CCCC(C(CC)C1=CC(Cl)=CC=C1)(C(=S)N(CC)CC)[S](=O)CCC(F)(F)C(F)(F)C(F)(F)F | C23H31ClF7NOS2 | null | null | 3-(3-chlorophenyl)-N,N-diethyl-2-(3,3,4,4,5,5,5-heptafluoropentanesulfinyl)-2-propylpentanethioamide | null | null | null |
InChI=1S/C16H10F3I2N3O4S/c1-2-8-6-22-7-11(21)13(8)24-15(25)28-14(23-24)9-3-4-10(20)12(5-9)29(26,27)16(17,18)19/h3-7H,2H2,1H3 | ATXZDWGAYJWZGT-UHFFFAOYSA-N | CCC1=CN=CC(I)=C1N1N=C(OC1=O)C1=CC(=C(I)C=C1)[S](=O)(=O)C(F)(F)F | C16H10F3I2N3O4S | null | null | 3-(3-ethyl-5-iodopyridin-4-yl)-5-(4-iodo-3-trifluoromethanesulfonylphenyl)-2,3-dihydro-1,3,4-oxadiazol-2-one | null | null | null |
InChI=1S/C11H21N5OS/c1-3-4-5-7-10(17)12-8-6-9-18-11-13-14-15-16(11)2/h3-9H2,1-2H3,(H,12,17) | ATYBNSYQCAFCKI-UHFFFAOYSA-N | CCCCCC(=O)NCCCSC1=NN=NN1C | C11H21N5OS | CCCCCC(=O)NCCCSC1=NN=NN1C | N-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]hexanamide | N-{3-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propyl}hexanamide | {"alternativeParents":["CHEMONTID:0003863","CHEMONTID:0001096","CHEMONTID:0000111","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004631","intermediateNodes":[],"kingdom":"CHEMONT... | {"ca":1,"ep":1,"us":1} | null |
InChI=1S/C19H14BrF5N4O4S/c1-2-34(31,32)16-15(26-14-4-3-11(20)8-28(14)16)29-9-12-7-13(5-6-27(12)17(29)30)33-10-18(21,22)19(23,24)25/h3-9H,2,10H2,1H3 | ATYBTMOPECPMPP-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=CC(Br)=CN12)N1C=C2C=C(OCC(F)(F)C(F)(F)F)C=CN2C1=O | C19H14BrF5N4O4S | null | null | 2-[6-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-7-(2,2,3,3,3-pentafluoropropoxy)-2H,3H-imidazo[1,5-a]pyridin-3-one | null | null | null |
InChI=1S/C30H44N2O7/c1-28(2,3)24(31-25(36)22(35)15-17-9-10-20(33)21(34)14-17)26(37)32-13-7-8-19(32)27(38)39-23-16-18-11-12-30(23,6)29(18,4)5/h9-10,14,18-19,22-24,33-35H,7-8,11-13,15-16H2,1-6H3,(H,31,36)/t18-,19+,22-,23+,24-,30+/m1/s1 | ATYCBPKYYPWLKS-LTTWOBJBSA-N | [H][C@@]12CC[C@@](C)([C@H](C1)OC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](O)CC1=CC(O)=C(O)C=C1)C(C)(C)C)C2(C)C | C30H44N2O7 | [H]C12CCC(C)(C(C1)OC(=O)C1CCCN1C(=O)C(NC(=O)C(O)CC1=CC(O)=C(O)C=C1)C(C)(C)C)C2(C)C | null | (1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl (2S)-1-[(2S)-2-[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanamido]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate | null | null | null |
InChI=1S/C62H54N2Si/c1-61(2)41-42-62(3,4)57-44-48(37-40-56(57)61)63(46-21-20-22-47(43-46)64-59-33-18-15-30-54(59)55-31-16-19-34-60(55)64)58-32-17-14-29-53(58)45-35-38-52(39-36-45)65(49-23-8-5-9-24-49,50-25-10-6-11-26-50)51-27-12-7-13-28-51/h5-40,43-44H,41-42H2,1-4H3 | ATYCJQHDLHMNKJ-UHFFFAOYSA-N | CC1(C)CCC(C)(C)C2=CC(=CC=C12)N(C1=CC(=CC=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=C(C=CC=C1)C1=CC=C(C=C1)[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C62H54N2Si | null | null | N-[3-(9H-carbazol-9-yl)phenyl]-N-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-4'-(triphenylsilyl)-[1,1'-biphenyl]-2-amine | null | null | null |
InChI=1S/C30H24F4N2O/c31-28-8-4-1-5-23(28)19-36-16-15-21-17-25(14-11-22(21)18-36)35-29(37)27-7-3-2-6-26(27)20-9-12-24(13-10-20)30(32,33)34/h1-14,17H,15-16,18-19H2,(H,35,37) | ATYGMQZDELKKFL-UHFFFAOYSA-N | C1CN(CC2=C1C=C(C=C2)NC(=O)C3=CC=CC=C3C4=CC=C(C=C4)C(F)(F)F)CC5=CC=CC=C5F | C30H24F4N2O | C1CN(CC2=C1C=C(C=C2)NC(=O)C3=CC=CC=C3C4=CC=C(C=C4)C(F)(F)F)CC5=CC=CC=C5F | N-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide | N-{2-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-carboxamide | null | {"ca":1,"ep":2,"fi":1,"jp":1,"wo":1} | null |
InChI=1S/C24H30BrFN2O4/c1-4-5-6-11-32-23-13-20(8-10-22(23)31-3)28-16-18(25)15-27(24(28)29)14-17-12-19(26)7-9-21(17)30-2/h7-10,12-13,18H,4-6,11,14-16H2,1-3H3 | ATYGUXUGDMDNNP-UHFFFAOYSA-N | CCCCCOC1=C(C=CC(=C1)N2CC(CN(C2=O)CC3=C(C=CC(=C3)F)OC)Br)OC | C24H30BrFN2O4 | CCCCCOC1=C(C=CC(=C1)N2CC(CN(C2=O)CC3=C(C=CC(=C3)F)OC)Br)OC | 5-bromo-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one | 5-bromo-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-[4-methoxy-3-(pentyloxy)phenyl]-1,3-diazinan-2-one | null | null | null |
InChI=1S/C19H13N3O2/c20-11-17-13-22(18-10-15(19(23)24)8-9-21-18)12-16(17)7-6-14-4-2-1-3-5-14/h1-10,12-13H,(H,23,24) | ATYHWBWSHNVNGI-UHFFFAOYSA-N | C1=CC=C(C=C1)C=CC2=CN(C=C2C#N)C3=NC=CC(=C3)C(=O)O | C19H13N3O2 | C1=CC=C(C=C1)C=CC2=CN(C=C2C#N)C3=NC=CC(=C3)C(=O)O | 2-[3-cyano-4-(2-phenylethenyl)pyrrol-1-yl]pyridine-4-carboxylic acid | 2-[3-cyano-4-(2-phenylethenyl)-1H-pyrrol-1-yl]pyridine-4-carboxylic acid | {"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002414","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat... | null | null |
InChI=1S/C11H15N2O3P/c1-13-11(17(14,15-2)16-3)10-7-5-4-6-9(10)8-12-13/h4-8,11H,1-3H3 | ATYJIROQUSQLKV-UHFFFAOYSA-N | CN1C(C2=CC=CC=C2C=N1)P(=O)(OC)OC | C11H15N2O3P | CN1C(C2=CC=CC=C2C=N1)P(=O)(OC)OC | 1-dimethoxyphosphoryl-2-methyl-1H-phthalazine | dimethyl (2-methyl-1,2-dihydrophthalazin-1-yl)phosphonate | null | null | null |
InChI=1S/C18H18N4O5/c1-10-7-14(21-26-10)22-12(5-6-25-2)8-19-15(18(22)24)16(23)13-9-20-27-17(13)11-3-4-11/h7-9,11H,3-6H2,1-2H3 | ATYMJEKOSVGDOS-UHFFFAOYSA-N | COCCC1=CN=C(C(=O)C2=C(ON=C2)C2CC2)C(=O)N1C1=NOC(C)=C1 | C18H18N4O5 | null | null | 3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-(2-methoxyethyl)-1-(5-methyl-1,2-oxazol-3-yl)-1,2-dihydropyrazin-2-one | null | null | null |
InChI=1S/C20H30O6/c1-14(2)8-7-9-15(3)10-12-20(13-11-16(21)24-6)17(22)25-19(4,5)26-18(20)23/h8,10H,7,9,11-13H2,1-6H3/b15-10- | ATYNYPUEIPRNQC-GDNBJRDFSA-N | COC(=O)CCC1(C\C=C(\C)CCC=C(C)C)C(=O)OC(C)(C)OC1=O | C20H30O6 | COC(=O)CCC1(CC=C(C)CCC=C(C)C)C(=O)OC(C)(C)OC1=O | null | methyl 3-{5-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl}propanoate | null | null | null |
InChI=1S/C45H83N13O12S/c1-24(2)20-32(56-38(63)28(47)12-11-18-50-45(48)49)42(67)55-31(16-19-71-8)41(66)54-30(14-15-36(60)61)39(64)51-23-35(59)52-27(7)37(62)53-29(13-9-10-17-46)40(65)57-33(21-25(3)4)43(68)58-34(44(69)70)22-26(5)6/h24-34H,9-23,46-47H2,1-8H3,(H,51,64)(H,52,59)(H,53,62)(H,54,66)(H,55,67)(H,56,63)(H,57,65)(H... | ATYSCPAAJLFGBH-LGYYRGKSSA-N | CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O | C45H83N13O12S | null | null | (2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-4-carboxybutanamido]acetamido}propanamido]hexanamido]-4-methylpentanamido]-4-methylpentanoic acid | null | null | null |
InChI=1S/C18H11Br2ClN8O/c1-9-11(8-24-18(25-9)29-27-14(19)15(20)28-29)10-4-2-3-5-12(10)26-17(30)13-16(21)23-7-6-22-13/h2-8H,1H3,(H,26,30) | ATYWMDSNILTXHQ-UHFFFAOYSA-N | CC1=NC(=NC=C1C1=C(NC(=O)C2=NC=CN=C2Cl)C=CC=C1)N1N=C(Br)C(Br)=N1 | C18H11Br2ClN8O | null | null | 3-chloro-N-{2-[2-(4,5-dibromo-2H-1,2,3-triazol-2-yl)-4-methylpyrimidin-5-yl]phenyl}pyrazine-2-carboxamide | null | null | null |
InChI=1S/C57H39N3O/c1-57(2)47-23-8-6-19-42(47)43-32-30-40(35-48(43)57)58(37-15-4-3-5-16-37)38-17-12-18-39(34-38)59-49-24-9-7-20-44(49)45-31-29-36(33-52(45)59)41-21-13-26-51-55(41)46-22-14-28-54-56(46)60(51)50-25-10-11-27-53(50)61-54/h3-35H,1-2H3 | ATYWXOOEBSDJEK-UHFFFAOYSA-N | CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=CC=C1)C1=CC=CC(=C1)N1C2=CC=CC=C2C2=CC=C(C=C12)C1=C2C(=CC=C1)N1C3=C(OC4=CC=CC=C14)C=CC=C23 | C57H39N3O | null | null | 9,9-dimethyl-N-[3-(2-{13-oxa-1-azapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-6-yl}-9H-carbazol-9-yl)phenyl]-N-phenyl-9H-fluoren-2-amine | null | null | null |
InChI=1S/C17H17ClINOS/c1-2-22(21)15-11-20-10-14(18)16(15)17(7-4-8-17)12-5-3-6-13(19)9-12/h3,5-6,9-11H,2,4,7-8H2,1H3 | ATYXOIKEGONGAY-UHFFFAOYSA-N | CC[S](=O)C1=CN=CC(Cl)=C1C1(CCC1)C1=CC(I)=CC=C1 | C17H17ClINOS | null | null | 3-chloro-5-(ethanesulfinyl)-4-[1-(3-iodophenyl)cyclobutyl]pyridine | null | null | null |
InChI=1S/C15H19N3O10/c1-6(19)25-10-5-15(14(23)24,28-9(4)22)13(27-8(3)21)11(17-18-16)12(10)26-7(2)20/h10-13H,5H2,1-4H3,(H,23,24)/t10-,11-,12+,13+,15+/m1/s1 | ATYYBMSSIQLVKG-BIGJJFBESA-N | CC(=O)O[C@@H]1C[C@](OC(C)=O)([C@@H](OC(C)=O)[C@H](N=[N+]=[N-])[C@H]1OC(C)=O)C(O)=O | C15H19N3O10 | CC(=O)OC1CC(OC(C)=O)(C(OC(C)=O)C(N=[N+]=[N-])C1OC(C)=O)C(O)=O | null | (1S,2S,3R,4R,5R)-1,2,4,5-tetrakis(acetyloxy)-3-azidocyclohexane-1-carboxylic acid | null | null | null |
InChI=1S/C39H41NO/c41-37-27-38(23-33(29-13-5-1-6-14-29)21-34(24-38)30-15-7-2-8-16-30)40-39(28-37)25-35(31-17-9-3-10-18-31)22-36(26-39)32-19-11-4-12-20-32/h1-20,33-36,40H,21-28H2/t33-,34+,35-,36+,38+,39+ | ATYYUQAYYDYKFB-MRKMILEHSA-N | O=C1C[C@]2(C[C@H](C[C@H](C2)C2=CC=CC=C2)C2=CC=CC=C2)N[C@@]2(C[C@H](C[C@H](C2)C2=CC=CC=C2)C2=CC=CC=C2)C1 | C39H41NO | null | null | (2R,4S,6r,8r,10R,12S)-2,4,10,12-tetraphenyl-7-azadispiro[5.1.5⁸.3⁶]hexadecan-15-one | null | null | null |
InChI=1S/C21H20F3N7O3/c1-4-13-10-12(2)30(26-13)17-8-9-18(25-19(17)34-20(23)24)33-11-14-15(22)6-5-7-16(14)31-21(32)29(3)27-28-31/h5-10,20H,4,11H2,1-3H3 | ATZAWIIBRCCHML-UHFFFAOYSA-N | CCC1=NN(C(C)=C1)C1=CC=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)N=C1OC(F)F | C21H20F3N7O3 | null | null | 1-[2-({[6-(difluoromethoxy)-5-(3-ethyl-5-methyl-1H-pyrazol-1-yl)pyridin-2-yl]oxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C14H14N4O/c1-9-16-14-13(18(9)2)12(15-8-11(19)17-14)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,17,19) | ATZCSAWRNRCJGC-UHFFFAOYSA-N | CN1C(C)=NC2=C1C(=NCC(=O)N2)C1=CC=CC=C1 | C14H14N4O | null | null | 1,2-dimethyl-8-phenyl-1H,4H,5H,6H-imidazo[4,5-e][1,4]diazepin-5-one | null | null | null |
InChI=1S/C19H22F2N4O4S/c1-3-5-12-6-7-13(30(27,28)4-2)15(22-12)25-17(26)16-23-14(29-18(20)21)10-24(16)11-19(25)8-9-19/h6-7,10,18H,3-5,8-9,11H2,1-2H3 | ATZDRVHIKWBDQX-UHFFFAOYSA-N | CCCC1=NC(N2C(=O)C3=NC(OC(F)F)=CN3CC22CC2)=C(C=C1)[S](=O)(=O)CC | C19H22F2N4O4S | null | null | 2'-(difluoromethoxy)-7'-[3-(ethanesulfonyl)-6-propylpyridin-2-yl]-7',8'-dihydro-5'H-spiro[cyclopropane-1,6'-imidazo[1,2-a]pyrazin]-8'-one | null | null | null |
InChI=1S/2C18H11BNO2.C15H16N.Ir/c2*1-11-9-16-18(20-10-11)14-7-4-6-13-12-5-2-3-8-15(12)21-19(22-16)17(13)14;1-15(2,3)13-8-6-7-12(11-13)14-9-4-5-10-16-14;/h2*2-6,8-10H,1H3;4-6,8-11H,1-3H3;/q3*-1;+3/i2*1D3;; | ATZHNDHNRGBFMD-NAXAOJHISA-N | [2H]C([2H])([2H])C1=CC2=C3C4=C5B(O2)OC2=CC=CC=C2C5=CC=[C-]4[Ir+3]24([C-]5=CC=C(C=C5C5=CC=CC=[N]25)C(C)(C)C)([C-]2=CC=C5C6=C2C2=C(OB6OC6=CC=CC=C56)C=C(C=[N]42)C([2H])([2H])[2H])[N]3=C1 | C51H38B2IrN3O4 | null | null | null | null | null | null |
InChI=1S/C16H12N2OS/c1-3-7-13-11(5-1)17-15(19-13)9-10-16-18-12-6-2-4-8-14(12)20-16/h1-8H,9-10H2 | ATZKOFFRSRRTFK-UHFFFAOYSA-N | C1=CC=C2C(=C1)N=C(O2)CCC3=NC4=CC=CC=C4S3 | C16H12N2OS | C1=CC=C2C(=C1)N=C(O2)CCC3=NC4=CC=CC=C4S3 | 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3-benzoxazole | 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3-benzoxazole | {"alternativeParents":["CHEMONTID:0000311","CHEMONTID:0002448","CHEMONTID:0000095","CHEMONTID:0000083","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000302","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul... | null | null |
InChI=1S/C23H24FN5O4S/c1-13(2)32-19-8-6-7-17(29-23(30)28(4)26-27-29)16(19)12-31-18-10-9-15(11-14(18)3)20-21(24)33-22(25-20)34-5/h6-11,13H,12H2,1-5H3 | ATZMCVKCYDCSNX-UHFFFAOYSA-N | CSC1=NC(=C(F)O1)C1=CC(C)=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1 | C23H24FN5O4S | null | null | 1-[2-({4-[5-fluoro-2-(methylsulfanyl)-1,3-oxazol-4-yl]-2-methylphenoxy}methyl)-3-(propan-2-yloxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C28H16B2N2SSe/c1-3-7-20-18(5-1)19-6-2-4-8-21(19)29(20)17-9-10-23-26(15-17)34-25-12-14-32-28-27(25)30(23)22-11-13-31-16-24(22)33-28/h1-16H | ATZPJNXOOAFQOL-UHFFFAOYSA-N | S1C2=CN=CC=C2B2C3=CC=C(C=C3[Se]C3=C2C1=NC=C3)B1C2=CC=CC=C2C2=CC=CC=C12 | C28H16B2N2SSe | null | null | 17-{8-boratricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-8-yl}-8-thia-14-selena-5,10-diaza-1-borapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁵,²⁰]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene | null | null | null |
InChI=1S/C22H16N2O4/c1-26-19-12-15(18(25)14-24-23)13-20-21(19)28-22(27-20,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14H,1H3 | ATZQXMDVBHPXLB-UHFFFAOYSA-N | COC1=C2OC(OC2=CC(=C1)C(=O)C=[N+]=[N-])(C1=CC=CC=C1)C1=CC=CC=C1 | C22H16N2O4 | null | null | 2-diazo-1-(7-methoxy-2,2-diphenyl-2H-1,3-benzodioxol-5-yl)ethan-1-one | null | null | null |
InChI=1S/C16H13ClF3N3O2/c17-13-8-21-7-12(9-1-2-9)14(13)22-23-15(24)10-3-5-11(6-4-10)25-16(18,19)20/h3-9H,1-2H2,(H,21,22)(H,23,24) | ATZRDDLLPNKZTG-UHFFFAOYSA-N | FC(F)(F)OC1=CC=C(C=C1)C(=O)NNC1=C(Cl)C=NC=C1C1CC1 | C16H13ClF3N3O2 | null | null | N'-(3-chloro-5-cyclopropylpyridin-4-yl)-4-(trifluoromethoxy)benzohydrazide | null | null | null |
InChI=1S/C26H31N5O7/c1-4-31(15-20-12-14-35-16-20)25(28-18-27)30(3)26(34)38-24(37-22(32)21-11-8-13-29(21)2)23(33)36-17-19-9-6-5-7-10-19/h5-11,13,20,24H,4,12,14-17H2,1-3H3/b28-25- | ATZRMNDGEFUIIV-FVDSYPCUSA-N | CCN(CC1CCOC1)C(=N/C#N)\N(C)C(=O)OC(OC(=O)C1=CC=CN1C)C(=O)OCC1=CC=CC=C1 | C26H31N5O7 | CCN(CC1CCOC1)C(=NC#N)N(C)C(=O)OC(OC(=O)C1=CC=CN1C)C(=O)OCC1=CC=CC=C1 | null | benzyl 2-({[(E)-N'-cyano-N-ethyl-N-[(oxolan-3-yl)methyl]carbamimidoyl](methyl)carbamoyl}oxy)-2-[(E)-1-methyl-1H-pyrrole-2-carbonyloxy]acetate | null | null | null |
InChI=1S/C18H20ClNO.ClH/c19-17-12-15(14-7-3-1-4-8-14)11-16(18(17)21)13-20-9-5-2-6-10-20;/h1,3-4,7-8,11-12,21H,2,5-6,9-10,13H2;1H | ATZXAHKNABOTMR-UHFFFAOYSA-N | Cl.OC1=C(CN2CCCCC2)C=C(C=C1Cl)C1=CC=CC=C1 | C18H21Cl2NO | null | null | 3-chloro-5-[(piperidin-1-yl)methyl]-[1,1'-biphenyl]-4-ol hydrochloride | null | null | null |
InChI=1S/C22H26O4/c1-3-20(16-7-11-18(24-2)12-8-16)22(23)17-9-13-19(14-10-17)26-21-6-4-5-15-25-21/h7-14,20-21H,3-6,15H2,1-2H3 | AUABNUZFGLLVIP-UHFFFAOYSA-N | CCC(C(=O)C1=CC=C(OC2CCCCO2)C=C1)C1=CC=C(OC)C=C1 | C22H26O4 | CCC(C(=O)C1=CC=C(OC2CCCCO2)C=C1)C1=CC=C(OC)C=C1 | null | 2-(4-methoxyphenyl)-1-[4-(oxan-2-yloxy)phenyl]butan-1-one | null | null | null |
InChI=1S/C21H27N3O8/c1-12-10-13(15(18(25)29-2)19(26)30-3)17(22-23-24-8-6-7-9-24)14(11-12)16(20(27)31-4)21(28)32-5/h10-11,15-16H,6-9H2,1-5H3/b23-22+ | AUADXYBOWLVJMK-GHVJWSGMSA-N | COC(=O)C(C(=O)OC)C1=CC(C)=CC(C(C(=O)OC)C(=O)OC)=C1\N=N\N1CCCC1 | C21H27N3O8 | null | null | 1,3-dimethyl 2-[3-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-5-methyl-2-[(E)-2-(pyrrolidin-1-yl)diazen-1-yl]phenyl]propanedioate | null | null | null |
InChI=1S/C25H23ClF3N5O5/c1-6-36-22-23(39-25(27,28)29)38-21(30-22)16-10-14(4)20(11-18(16)26)37-12-17-15(13(2)3)8-7-9-19(17)34-24(35)33(5)31-32-34/h7-11H,2,6,12H2,1,3-5H3 | AUAIERKWILYJHM-UHFFFAOYSA-N | CCOC1=C(OC(F)(F)F)OC(=N1)C1=CC(C)=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C=C1Cl | C25H23ClF3N5O5 | null | null | 1-[2-({5-chloro-4-[4-ethoxy-5-(trifluoromethoxy)-1,3-oxazol-2-yl]-2-methylphenoxy}methyl)-3-(prop-1-en-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C19H26O4/c1-4-23-18(21)12-16-10-13(2)9-15(11-17(20)22-3)19(16)14-7-5-6-8-14/h7,15H,2,4-6,8-12H2,1,3H3 | AUAITZFQSBUCNG-UHFFFAOYSA-N | CCOC(=O)CC1=C(C(CC(=O)OC)CC(=C)C1)C1=CCCC1 | C19H26O4 | null | null | ethyl 2-[2-(cyclopent-1-en-1-yl)-3-(2-methoxy-2-oxoethyl)-5-methylidenecyclohex-1-en-1-yl]acetate | null | null | null |
InChI=1S/2C36H32O12.3Cu.2Na/c2*37-29(38)17-45-33-21-5-1-6-22(33)14-24-8-3-10-26(35(24)47-19-31(41)42)16-28-12-4-11-27(36(28)48-20-32(43)44)15-25-9-2-7-23(13-21)34(25)46-18-30(39)40;;;;;/h2*1-12H,13-20H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44);;;;;/q;;3*+2;2*+1/p-8 | AUANVWUBYJTTJK-UHFFFAOYSA-F | C1=2C=CC=C3CC4=CC=CC5=C4[O]4[Na+]6789[O](C\C%10=[O]\[Cu++][O-]C%11=[O][Cu++]([O]=C([O-]6[Cu++]6([O-]%12C(C[O]%13C%14=C%15C=CC=C%14CC%14=CC=CC%16=C%14[O](C%11)[Na+]%12%13%11%12[O-]6C(C[O]%11C6=C(CC%11=C(C(C%15)=CC=C%11)[O]%12CC([O-])=O)C=CC=C6C%16)=O)=O)[O-]7C(C[O]8C6=C(CC7=C(C(C5)=CC=C7)[O]9CC([O-])=O)C=CC=C6C1)=O)C4)[... | C72H56Cu3Na2O24 | null | null | (19Z)-29,65-bis(carboxylatomethyl)-45,49,68-trioxo-3λ³,17λ³,20λ³-trioxa-22λ³-oxa-24λ³,26λ³,27,29λ³-tetraoxa-43λ³,46,48,51λ³-tetraoxa-65λ³,67,70λ³,84λ³-tetraoxa-90λ³-oxa-21-cupra-25-cupra-47-cupra-28,66-disodapentacosacyclo[21.3.59.1⁵,³¹.1¹⁵,⁴¹.1¹⁹,²⁵.1⁵³,⁸².1⁶³,⁷².0³,²⁸.0⁴,⁹.0¹¹,¹⁶.0¹⁷,²⁸.0²⁷,⁴⁷.0²⁸,⁴³.0²⁸,⁴⁶.0³⁰,³⁵.0³... | null | null | null |
InChI=1S/C18H17F4N5O4S/c1-26(17(9-23)4-5-17)11-7-12(32(2,29)30)14(24-8-11)27-6-3-13(25-16(27)28)31-10-18(21,22)15(19)20/h3,6-8,15H,4-5,10H2,1-2H3 | AUAOVYRAGJNBFK-UHFFFAOYSA-N | CN(C1=CN=C(N2C=CC(OCC(F)(F)C(F)F)=NC2=O)C(=C1)[S](C)(=O)=O)C1(CC1)C#N | C18H17F4N5O4S | null | null | 1-({5-methanesulfonyl-6-[2-oxo-4-(2,2,3,3-tetrafluoropropoxy)-1,2-dihydropyrimidin-1-yl]pyridin-3-yl}(methyl)amino)cyclopropane-1-carbonitrile | null | null | null |
InChI=1S/C25H26ClN3O2/c1-16-21(25(31-3)19-7-5-4-6-18(19)24(16)30-2)15-27-12-13-29-22-10-11-28-23-14-17(26)8-9-20(22)23/h4-11,14,27H,12-13,15H2,1-3H3,(H,28,29) | AUAQIGHRSQAUOJ-UHFFFAOYSA-N | COC1=C(C)C(CNCCNC2=CC=NC3=C2C=CC(Cl)=C3)=C(OC)C2=C1C=CC=C2 | C25H26ClN3O2 | COc1c(C)c(CNCCNc2ccnc3cc(Cl)ccc23)c(OC)c2ccccc12 | N'-(7-chloroquinolin-4-yl)-N-[(1,4-dimethoxy-3-methylnaphthalen-2-yl)methyl]ethane-1,2-diamine | 7-chloro-N-(2-{[(1,4-dimethoxy-3-methylnaphthalen-2-yl)methyl]amino}ethyl)quinolin-4-amine | {"alternativeParents":["CHEMONTID:0004008","CHEMONTID:0000023","CHEMONTID:0000138","CHEMONTID:0002458","CHEMONTID:0003899","CHEMONTID:0000283","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004537","... | null | null |
InChI=1S/C21H34N2P2Si/c1-7-24(8-2,9-3)22-25(23-26(4,5)6,20-16-12-10-13-17-20)21-18-14-11-15-19-21/h10-19H,7-9H2,1-6H3 | AUAXHUJSOQRXSG-UHFFFAOYSA-N | CCP(=NP(=N[Si](C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)(CC)CC | C21H34N2P2Si | CCP(=NP(=N[Si](C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)(CC)CC | diphenyl-[(triethyl-lambda5-phosphanylidene)amino]-trimethylsilylimino-lambda5-phosphane | 6,6-diethyl-2,2-dimethyl-4,4-diphenyl-3,5-diaza-4λ⁵,6λ⁵-diphospha-2-silaocta-3,5-diene | {"alternativeParents":["CHEMONTID:0004479","CHEMONTID:0001047","CHEMONTID:0003998","CHEMONTID:0004698","CHEMONTID:0000400","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituents":["Monocyclic ben... | null | null |
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