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/C46H83N13O15S/c1-22(2)19-31(42(70)55-29(13-15-33(61)62)39(67)52-27(11-8-9-17-47)41(69)59-36(25(7)60)45(73)74)56-40(68)30(14-16-34(63)64)54-38(66)28(12-10-18-51-46(49)50)53-43(71)32(20-23(3)4)57-44(72)35(24(5)6)58-37(65)26(48)21-75/h22-32,35-36,60,75H,8-21,47-48H2,1-7H3,(H,52,67)(H,53,71)(H,54,66)(H,55,70)(H,56... | AMONMOJLFZVZAE-LUVFOISOSA-N | CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O | C46H83N13O15S | null | null | (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}pentyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-methylbutanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]butanoic acid | null | null | null |
InChI=1S/C18H14F3IN2O2/c1-2-25-15-9-23-7-13(14-8-24-10-26-14)16(15)17(18(19,20)21)11-3-5-12(22)6-4-11/h3-10,17H,2H2,1H3 | AMOPZROZHLJTPH-UHFFFAOYSA-N | CCOC1=C(C(C2=CC=C(I)C=C2)C(F)(F)F)C(=CN=C1)C1=CN=CO1 | C18H14F3IN2O2 | null | null | 3-ethoxy-5-(1,3-oxazol-5-yl)-4-[2,2,2-trifluoro-1-(4-iodophenyl)ethyl]pyridine | null | null | null |
InChI=1S/C24H24F3N3O7/c1-15(2)13-35-23(33)30(12-21(31)32)11-16-6-8-18(9-7-16)34-14-20-28-22(37-29-20)17-4-3-5-19(10-17)36-24(25,26)27/h3-10,15H,11-14H2,1-2H3,(H,31,32) | AMOQUMDKUGKABX-UHFFFAOYSA-N | CC(C)COC(=O)N(CC(O)=O)CC1=CC=C(OCC2=NOC(=N2)C2=CC(OC(F)(F)F)=CC=C2)C=C1 | C24H24F3N3O7 | CC(C)COC(=O)N(CC(O)=O)CC1=CC=C(OCC2=NOC(=N2)C2=CC(OC(F)(F)F)=CC=C2)C=C1 | null | 2-{[(2-methylpropoxy)carbonyl]({[4-({5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl}methoxy)phenyl]methyl})amino}acetic acid | null | null | null |
InChI=1S/C23H44O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-22(25)27-20-21(19-24)28-23(26)17-4-2/h21,24H,3-20H2,1-2H3 | AMOUHEPMXADCLL-UHFFFAOYSA-N | CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCC | C23H44O5 | CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCC | (2-butanoyloxy-3-hydroxypropyl) hexadecanoate | 2-(butanoyloxy)-3-hydroxypropyl hexadecanoate | {"alternativeparents":["CHEMONTID:0000324","CHEMONTID:0000346","CHEMONTID:0001238","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000175","directparent":"CHEMONTID:0001644","intermediatenodes":["CHEMONTID:0001129"],"kingdom":"CHEMONTID:0000000","molecularframework":... | {"de":1,"ep":3,"wo":5} | null |
InChI=1S/C25H24FN3O4/c1-13(30)17-11-20-15(7-18(17)26)9-21(29(20)12-14-5-6-14)24-27-19-8-16(25(31)33-4)10-22(32-3)23(19)28(24)2/h7-11,14H,5-6,12H2,1-4H3 | AMOVLLHUVOXPER-UHFFFAOYSA-N | CC(=O)C1=C(C=C2C=C(N(C2=C1)CC3CC3)C4=NC5=C(N4C)C(=CC(=C5)C(=O)OC)OC)F | C25H24FN3O4 | CC(=O)C1=C(C=C2C=C(N(C2=C1)CC3CC3)C4=NC5=C(N4C)C(=CC(=C5)C(=O)OC)OC)F | methyl 2-[6-acetyl-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate | methyl 2-[6-acetyl-1-(cyclopropylmethyl)-5-fluoro-1H-indol-2-yl]-7-methoxy-1-methyl-1H-1,3-benzodiazole-5-carboxylate | null | null | null |
InChI=1S/C25H40N4OSi/c1-24(2,3)31(6,7)30-19-20-8-10-21(11-9-20)25(4,5)29-16-14-28(15-17-29)22-12-13-23(26)27-18-22/h8-13,18H,14-17,19H2,1-7H3,(H2,26,27) | AMOZAMDMBZIATQ-UHFFFAOYSA-N | CC(C)(C)[Si](C)(C)OCC1=CC=C(C=C1)C(C)(C)N2CCN(CC2)C3=CN=C(C=C3)N | C25H40N4OSi | CC(C)(C)[Si](C)(C)OCC1=CC=C(C=C1)C(C)(C)N2CCN(CC2)C3=CN=C(C=C3)N | 5-[4-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propan-2-yl]piperazin-1-yl]pyridin-2-amine | 5-{4-[2-(4-{[(tert-butyldimethylsilyl)oxy]methyl}phenyl)propan-2-yl]piperazin-1-yl}pyridin-2-amine | null | null | null |
InChI=1S/C16H14O2/c17-16(14-9-5-2-6-10-14)12-15(18-16)11-13-7-3-1-4-8-13/h1-11,17H,12H2 | AMPIIBHUVQSROR-UHFFFAOYSA-N | OC1(CC(O1)=CC1=CC=CC=C1)C1=CC=CC=C1 | C16H14O2 | null | null | 2-phenyl-4-(phenylmethylidene)oxetan-2-ol | null | null | null |
InChI=1S/C15H11NO2S/c17-19(13-9-5-2-6-10-13)15-11-14(18-16-15)12-7-3-1-4-8-12/h1-11H | AMPLTRIXTCIMLX-UHFFFAOYSA-N | O=[S](C1=NOC(=C1)C1=CC=CC=C1)C1=CC=CC=C1 | C15H11NO2S | null | null | 3-(benzenesulfinyl)-5-phenyl-1,2-oxazole | null | null | null |
InChI=1S/C42H59N3O7/c1-39(2,3)50-36(46)31-45(38(48)52-41(7,8)9)30-18-29-44(37(47)51-40(4,5)6)28-17-27-43-42(32-19-13-11-14-20-32,33-21-15-12-16-22-33)34-23-25-35(49-10)26-24-34/h11-16,19-26,43H,17-18,27-31H2,1-10H3 | AMPOVIWRMGKTRL-UHFFFAOYSA-N | COC1=CC=C(C=C1)C(NCCCN(CCCN(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 | C42H59N3O7 | CC(C)(C)OC(=O)CN(CCCN(CCCNC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=C(C=C3)OC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C | tert-butyl 2-[3-[3-[[(4-methoxyphenyl)-diphenylmethyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate | tert-butyl 2-{[(tert-butoxy)carbonyl](3-{[(tert-butoxy)carbonyl](3-{[(4-methoxyphenyl)diphenylmethyl]amino}propyl)amino}propyl)amino}acetate | {"alternativeParents":["CHEMONTID:0000394","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0001162","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0002228","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004524","... | null | null |
InChI=1S/C15H25N3O3/c1-12-8-17(11-16-12)9-15(20)6-5-7-18(10-15)13(19)21-14(2,3)4/h8,11,20H,5-7,9-10H2,1-4H3 | AMPVDIGORDFNMC-UHFFFAOYSA-N | CC1=CN(CC2(O)CCCN(C2)C(=O)OC(C)(C)C)C=N1 | C15H25N3O3 | null | null | tert-butyl 3-hydroxy-3-[(4-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carboxylate | null | null | null |
InChI=1S/C28H47O7P/c1-22(2)11-10-13-23(3)14-15-25(5)16-19-28(6,7)18-9-8-12-24(4)17-20-34-26(27(29)30)21-35-36(31,32)33/h9,11,14,17-18,26H,5,8,10,12-13,15-16,19-21H2,1-4,6-7H3,(H,29,30)(H2,31,32,33)/b18-9+,23-14+,24-17-/t26-/m1/s1 | AMPWLBVBUCZTGF-JMCNSKCBSA-N | CC(=CCC/C(=C/CC(=C)CCC(C)(C)/C=C/CC/C(=C\CO[C@H](COP(=O)(O)O)C(=O)O)/C)/C)C | C28H47O7P | CC(=CCCC(=CCC(=C)CCC(C)(C)C=CCCC(=CCOC(COP(=O)(O)O)C(=O)O)C)C)C | (2R)-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]-3-phosphonooxypropanoic acid | (2R)-2-{[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraen-1-yl]oxy}-3-(phosphonooxy)propanoic acid | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000215","CHEMONTID:0003458","CHEMONTID:0001540","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Acyclic monoterpenoid","Glyceric_acid","Monoalkyl phosphate","Monosaccharide... | {"wo":2,"us":2} | null |
InChI=1S/C25H32N6O2/c1-24(2)13-16(14-25(3,4)30-24)31(5)21-8-7-19(28-29-21)18-12-17-15(11-20(18)33-6)9-10-27-22(17)23(26)32/h7-12,16,30H,13-14H2,1-6H3,(H2,26,32) | AMQBVIYZJLAVHL-UHFFFAOYSA-N | CC1(CC(CC(N1)(C)C)N(C)C2=NN=C(C=C2)C3=C(C=C4C=CN=C(C4=C3)C(=O)N)OC)C | C25H32N6O2 | CC1(CC(CC(N1)(C)C)N(C)C2=NN=C(C=C2)C3=C(C=C4C=CN=C(C4=C3)C(=O)N)OC)C | 6-methoxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]isoquinoline-1-carboxamide | 6-methoxy-7-{6-[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl}isoquinoline-1-carboxamide | null | {"cn":1,"jp":1,"us":1,"wo":1} | null |
InChI=1S/C28H26ClF3N2O3/c29-25-23(2-1-16-33-25)18-3-7-20(8-4-18)27(14-11-22(12-15-27)28(30,31)32)21-9-5-19(6-10-21)26(37)34-17-13-24(35)36/h1-10,16,22H,11-15,17H2,(H,34,37)(H,35,36)/t22-,27+ | AMQFJRJKMIGQSP-JAQLMMITSA-N | OC(=O)CCNC(=O)C1=CC=C(C=C1)[C@@]1(CC[C@@H](CC1)C(F)(F)F)C1=CC=C(C=C1)C1=C(Cl)N=CC=C1 | C28H26ClF3N2O3 | null | null | 3-({4-[(4s)-1-[4-(2-chloropyridin-3-yl)phenyl]-4-(trifluoromethyl)cyclohexyl]phenyl}formamido)propanoic acid | null | null | null |
InChI=1S/C20H18ClFIN5O2S/c1-11-20(2,31-10-24-11)13-7-14(21)18(8-15(13)22)30-9-12-16(23)5-4-6-17(12)28-19(29)27(3)25-26-28/h4-8H,9-10H2,1-3H3 | AMQLLERJJOPMDD-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C(F)=C2)C2(C)SCN=C2C)C(I)=CC=C1 | C20H18ClFIN5O2S | null | null | 1-(2-{[2-chloro-4-(4,5-dimethyl-2,5-dihydro-1,3-thiazol-5-yl)-5-fluorophenoxy]methyl}-3-iodophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C16H15F3N3.C2H6O4S/c1-2-21-10-12-5-4-8-20-15(12)22(11-21)14-7-3-6-13(9-14)16(17,18)19;1-2-6-7(3,4)5/h3-9,11H,2,10H2,1H3;2H2,1H3,(H,3,4,5)/q+1;/p-1 | AMQMFNNDONGZMJ-UHFFFAOYSA-M | CCO[S]([O-])(=O)=O.CCN1CC2=CC=CN=C2[N+](=C1)C1=CC(=CC=C1)C(F)(F)F | C18H20F3N3O4S | null | null | 3-ethyl-1-[3-(trifluoromethyl)phenyl]-3H,4H-1λ⁵-pyrido[2,3-d]pyrimidin-1-ylium ethyl sulfate | null | null | null |
InChI=1S/C16H16N4O5/c21-15-14(10(5-6-18-15)9-13-17-7-8-25-13)16(22)19-11-3-1-2-4-12(11)20(23)24/h1-4,7-8,10,14H,5-6,9H2,(H,18,21)(H,19,22) | AMQMWSPJVPYFSC-UHFFFAOYSA-N | O=C(NC1=C(C=CC=C1)[N](=O)=O)C1C(CC2=NC=CO2)CCNC1=O | C16H16N4O5 | null | null | N-(2-nitrophenyl)-4-[(1,3-oxazol-2-yl)methyl]-2-oxopiperidine-3-carboxamide | null | null | null |
InChI=1S/C15H18ClN3O/c1-15(2,3)12(14(20)19-10-17-9-18-19)8-11-6-4-5-7-13(11)16/h4-7,9-10,12H,8H2,1-3H3 | AMQNUFHYUFKCOF-UHFFFAOYSA-N | CC(C)(C)C(CC1=CC=CC=C1Cl)C(=O)N2C=NC=N2 | C15H18ClN3O | CC(C)(C)C(CC1=CC=CC=C1Cl)C(=O)N2C=NC=N2 | 2-[(2-chlorophenyl)methyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-1-one | 2-[(2-chlorophenyl)methyl]-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-1-one | null | null | null |
InChI=1S/C15H14O4/c1-9-8-12(14(10(2)16)15(17)19-9)11-6-4-5-7-13(11)18-3/h4-8H,1-3H3 | AMQQKQLKLAIWAA-UHFFFAOYSA-N | COC1=C(C=CC=C1)C1=C(C(C)=O)C(=O)OC(C)=C1 | C15H14O4 | null | null | 3-acetyl-4-(2-methoxyphenyl)-6-methyl-2H-pyran-2-one | null | null | null |
InChI=1S/C20H17F4N3O4/c21-14-10-11(5-6-13(14)20(22,23)24)9-12-7-8-25-18(28)17(12)19(29)26-15-3-1-2-4-16(15)27(30)31/h1-6,10,12,17H,7-9H2,(H,25,28)(H,26,29) | AMQQOEFGKCMZRK-UHFFFAOYSA-N | FC1=C(C=CC(CC2CCNC(=O)C2C(=O)NC2=C(C=CC=C2)[N](=O)=O)=C1)C(F)(F)F | C20H17F4N3O4 | null | null | 4-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-N-(2-nitrophenyl)-2-oxopiperidine-3-carboxamide | null | null | null |
InChI=1S/C24H41IO4/c1-2-3-6-11-21(26)16-14-20-15-17-23(27)22(20)12-7-4-5-8-13-24(28)29-19-10-9-18-25/h14,16,20-22,26H,2-13,15,17-19H2,1H3/b16-14+/t20-,21-,22+/m0/s1 | AMQVGFDFLZNYJT-CPLSZTBBSA-N | CCCCC[C@H](O)\C=C\[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OCCCCI | C24H41IO4 | CCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)OCCCCI | null | 4-iodobutyl 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoate | null | null | null |
InChI=1S/C20H18Cl2N2O4/c1-11-3-4-12(14-5-6-16(21)24-23-14)9-13(11)20(22)17(25)15-7-8-19(28-15,10-27-2)18(20)26/h3-6,9,15H,7-8,10H2,1-2H3 | AMQXFAQJGJZNTQ-UHFFFAOYSA-N | COCC12CCC(O1)C(=O)C(Cl)(C2=O)C1=CC(=CC=C1C)C1=CC=C(Cl)N=N1 | C20H18Cl2N2O4 | null | null | 3-chloro-3-[5-(6-chloropyridazin-3-yl)-2-methylphenyl]-1-(methoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione | null | null | null |
InChI=1S/C17H26N2O2/c1-6-14-11(3)16(21-17(20)12-8-9-12)13(10-19(4)5)15(7-2)18-14/h12H,6-10H2,1-5H3 | AMQZJCHMWGGJMO-UHFFFAOYSA-N | CCC1=NC(CC)=C(CN(C)C)C(OC(=O)C2CC2)=C1C | C17H26N2O2 | null | null | 3-[(dimethylamino)methyl]-2,6-diethyl-5-methylpyridin-4-yl cyclopropanecarboxylate | null | null | null |
InChI=1S/C28H8F6N6S4/c29-27(30,31)43-25-19-17(13-1-5-39-6-2-13)23-20(26(44-28(32,33)34)22(41-23)16(11-37)12-38)18(14-3-7-40-8-4-14)24(19)42-21(25)15(9-35)10-36/h1-8H | AMQZTHRJANVZTQ-UHFFFAOYSA-N | FC(F)(F)SC1=C2C(SC1=C(C#N)C#N)=C(C1=C(SC(F)(F)F)C(SC1=C2C1=CC=NC=C1)=C(C#N)C#N)C1=CC=NC=C1 | C28H8F6N6S4 | null | null | 2-[11-(dicyanomethylidene)-2,8-bis(pyridin-4-yl)-6,12-bis[(trifluoromethyl)sulfanyl]-4,10-dithiatricyclo[7.3.0.0³,⁷]dodeca-1(12),2,6,8-tetraen-5-ylidene]propanedinitrile | null | null | null |
InChI=1S/C23H21Cl2F3N6O2/c1-4-6-14-7-5-8-17(34-22(35)32(3)30-31-34)15(14)12-36-19-9-13(2)18(10-16(19)24)33-20(25)11-29-21(33)23(26,27)28/h5,7-11H,4,6,12H2,1-3H3 | AMRAUXGJVZLDTB-UHFFFAOYSA-N | CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(C)=C(C=C1Cl)N1C(Cl)=CN=C1C(F)(F)F | C23H21Cl2F3N6O2 | null | null | 1-[2-({2-chloro-4-[5-chloro-2-(trifluoromethyl)-1H-imidazol-1-yl]-5-methylphenoxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C23H16N12O4S2/c24-19(36)17-16-18(35(33-17)12-3-1-2-11(6-12)21-31-32-23(25)40-21)22(37)34(10-30-16)13-7-28-20(29-8-13)14-4-5-27-9-15(14)41(26,38)39/h1-10H,(H2,24,36)(H2,25,32)(H2,26,38,39) | AMRCJRJPRZTATN-UHFFFAOYSA-N | NC(=O)C1=NN(C2=C1N=CN(C1=CN=C(N=C1)C1=CC=NC=C1[S](N)(=O)=O)C2=O)C1=CC(=CC=C1)C1=NN=C(N)S1 | C23H16N12O4S2 | NC(=O)C1=NN(C2=C1N=CN(C1=CN=C(N=C1)C1=CC=NC=C1S(N)(=O)=O)C2=O)C1=CC(=CC=C1)C1=NN=C(N)S1 | null | 1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-7-oxo-6-[2-(3-sulfamoylpyridin-4-yl)pyrimidin-5-yl]-1H,6H,7H-pyrazolo[4,3-d]pyrimidine-3-carboxamide | null | null | null |
InChI=1S/C9H24BP/c1-6-9(7-2,8-3)11(4,5)10/h6-8H2,1-5,10H3 | AMRDGGMSNOHHPG-UHFFFAOYSA-N | [H-][B+3]([H-])([H-])[P](C)(C)C(CC)(CC)CC | C9H24BP | null | null | (3-ethylpentan-3-yl)dimethyl(trihydrogeniuide-λ¹-boranetriiumyl)-λ⁵-phosphanyl | null | null | null |
InChI=1S/C18H15F2N3OS/c1-2-13(12-4-5-16-17(10-12)25-18(19,20)24-16)14-6-8-21-11-15(14)23-9-3-7-22-23/h3-11,13H,2H2,1H3 | AMRDSVBNQJAVRR-UHFFFAOYSA-N | CCC(C1=CC=C2OC(F)(F)SC2=C1)C1=CC=NC=C1N1C=CC=N1 | C18H15F2N3OS | CCC(C1=CC=C2OC(F)(F)SC2=C1)C1=CC=NC=C1N1C=CC=N1 | null | 4-[1-(2,2-difluoro-2H-1,3-benzoxathiol-5-yl)propyl]-3-(1H-pyrazol-1-yl)pyridine | null | null | null |
InChI=1S/C27H25N3O7S2/c1-2-36-23-14-20(15-24(31)32)10-13-22(23)37-26-29-30-27(38-26)39(34,35)17-19-8-11-21(12-9-19)25(33)28-16-18-6-4-3-5-7-18/h3-14H,2,15-17H2,1H3,(H,28,33)(H,31,32) | AMRFVSYMSCLMGR-UHFFFAOYSA-N | CCOC1=C(OC2=NN=C(S2)[S](=O)(=O)CC2=CC=C(C=C2)C(=O)NCC2=CC=CC=C2)C=CC(CC(O)=O)=C1 | C27H25N3O7S2 | CCOC1=C(OC2=NN=C(S2)S(=O)(=O)CC2=CC=C(C=C2)C(=O)NCC2=CC=CC=C2)C=CC(CC(O)=O)=C1 | 2-[4-[[5-[[4-(benzylcarbamoyl)phenyl]methylsulfonyl]-1,3,4-thiadiazol-2-yl]oxy]-3-ethoxyphenyl]acetic acid | 2-{4-[(5-{[4-(benzylcarbamoyl)phenyl]methanesulfonyl}-1,3,4-thiadiazol-2-yl)oxy]-3-ethoxyphenyl}acetic acid | {"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0000093","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:0001137","CHEMONTID:0001831","CHEMONTID:0000278","CHEMONTID:000394... | null | null |
InChI=1S/C37H44O6Si/c1-37(2,3)44(33-16-10-6-11-17-33,34-18-12-7-13-19-34)43-25-24-35(41-27-31-20-22-32(39-4)23-21-31)36(28-40-29-38)42-26-30-14-8-5-9-15-30/h5-23,29,35-36H,24-28H2,1-4H3/t35-,36+/m0/s1 | AMRGBOLUZATORE-MPQUPPDSSA-N | COC1=CC=C(CO[C@@H](CCO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)[C@@H](COC=O)OCC2=CC=CC=C2)C=C1 | C37H44O6Si | COC1=CC=C(COC(CCO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)C(COC=O)OCC2=CC=CC=C2)C=C1 | null | (2R,3S)-2-(benzyloxy)-5-[(tert-butyldiphenylsilyl)oxy]-3-[(4-methoxyphenyl)methoxy]pentyl formate | null | null | null |
InChI=1S/C23H15ClO/c1-16-10-12-18(13-11-16)23-20(19-7-3-5-9-22(19)25-23)15-14-17-6-2-4-8-21(17)24/h2-13H,1H3 | AMRIOTGFICPQNS-UHFFFAOYSA-N | CC1=CC=C(C=C1)C2=C(C3=CC=CC=C3O2)C#CC4=CC=CC=C4Cl | C23H15ClO | CC1=CC=C(C=C1)C2=C(C3=CC=CC=C3O2)C#CC4=CC=CC=C4Cl | 3-[2-(2-chlorophenyl)ethynyl]-2-(4-methylphenyl)-1-benzofuran | 3-[2-(2-chlorophenyl)ethynyl]-2-(4-methylphenyl)-1-benzofuran | null | null | null |
InChI=1S/C64H35N3OS/c1-2-17-36(18-3-1)61-63-62(43-25-10-12-32-51(43)68-63)66-64(65-61)60-42-24-9-8-23-41(42)54(47-35-37-19-4-5-20-38(37)39-21-6-7-22-40(39)47)58-45-27-14-29-49-56(45)57-46(59(58)60)28-15-30-50(57)67(49)48-31-16-34-53-55(48)44-26-11-13-33-52(44)69-53/h1-35H | AMRJKDSDIVTAQG-UHFFFAOYSA-N | O1C2=CC=CC=C2C2=NC(=NC(=C12)C1=CC=CC=C1)C1=C2C=CC=CC2=C(C2=C3C=CC=CC3=C3C=CC=CC3=C2)C2=C3C=CC=C4N(C5=CC=CC(C5=C34)=C12)C1=C2C(SC3=CC=CC=C23)=CC=C1 | C64H35N3OS | null | null | 7-(phenanthren-9-yl)-14-{6-phenyl-8-oxa-3,5-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-23-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}-23-azahexacyclo[18.2.1.0⁵,²².0⁶,¹⁵.0⁸,¹³.0¹⁶,²¹]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaene | null | null | null |
InChI=1S/C19H12Cl2F2N4O2S/c1-26-19(28)27(25-24-26)15-4-2-3-13(22)11(15)8-29-16-6-5-10(7-14(16)23)12-9-30-18(21)17(12)20/h2-7,9H,8H2,1H3 | AMRLQGSFSWCPCZ-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(F)C=C(C=C2)C2=CSC(Cl)=C2Cl)C(F)=CC=C1 | C19H12Cl2F2N4O2S | null | null | 1-(2-{[4-(4,5-dichlorothiophen-3-yl)-2-fluorophenoxy]methyl}-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C20H31NO3/c1-4-21(5-2)16-15-20(23,17-11-7-6-8-12-17)19(18(22)24-3)13-9-10-14-19/h6-8,11-12,23H,4-5,9-10,13-16H2,1-3H3 | AMRLSHSGRSMPJJ-UHFFFAOYSA-N | CCN(CC)CCC(C1=CC=CC=C1)(C2(CCCC2)C(=O)OC)O | C20H31NO3 | CCN(CC)CCC(C1=CC=CC=C1)(C2(CCCC2)C(=O)OC)O | methyl 1-[3-(diethylamino)-1-hydroxy-1-phenylpropyl]cyclopentane-1-carboxylate | methyl 1-[3-(diethylamino)-1-hydroxy-1-phenylpropyl]cyclopentane-1-carboxylate | {"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0002279","CHEMONTID:0001670","CHEMONTID:0003416","CHEMONTID:0001852","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003073"],"directParent":"CHEMONTID:0000324","intermediateNodes":[... | {"ca":1,"ep":1,"jp":1,"us":1,"wo":2} | null |
InChI=1S/C14H17ClN6O/c1-9(22)16-14-17-10-3-4-11(15)18-12(10)13(19-14)21-7-5-20(2)6-8-21/h3-4H,5-8H2,1-2H3,(H,16,17,19,22) | AMRRRGMTBWWFGU-UHFFFAOYSA-N | CC(=O)NC1=NC2=C(C(=N1)N3CCN(CC3)C)N=C(C=C2)Cl | C14H17ClN6O | CC(=O)NC1=NC2=C(C(=N1)N3CCN(CC3)C)N=C(C=C2)Cl | N-[6-chloro-4-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-2-yl]acetamide | N-[6-chloro-4-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-2-yl]acetamide | {"alternativeParents":["CHEMONTID:0001859","CHEMONTID:0004506","CHEMONTID:0003901","CHEMONTID:0004532","CHEMONTID:0003358","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0003922","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:000183... | {"us":2} | null |
InChI=1S/C18H16BrFN2O3/c1-24-11-25-18(23)7-16(13-5-14(19)10-22-9-13)17(8-21)12-3-2-4-15(20)6-12/h2-6,9-10,16-17H,7,11H2,1H3/t16-,17+/m0/s1 | AMRVCTOHXHJZCE-DLBZAZTESA-N | COCOC(=O)C[C@H]([C@H](C#N)C1=CC(F)=CC=C1)C1=CN=CC(Br)=C1 | C18H16BrFN2O3 | null | null | methoxymethyl (3R,4S)-3-(5-bromopyridin-3-yl)-4-cyano-4-(3-fluorophenyl)butanoate | null | null | null |
InChI=1S/C26H26N2O3/c1-3-7-23-15-22(26(30)31-14-4-2)16-25(29)28(23)18-19-10-12-20(13-11-19)24-9-6-5-8-21(24)17-27/h5-6,8-13,15-16H,3-4,7,14,18H2,1-2H3 | AMRVLFWXQGACOD-UHFFFAOYSA-N | CCCOC(=O)C1=CC(=O)N(CC2=CC=C(C=C2)C2=C(C=CC=C2)C#N)C(CCC)=C1 | C26H26N2O3 | null | null | propyl 1-({2'-cyano-[1,1'-biphenyl]-4-yl}methyl)-2-oxo-6-propyl-1,2-dihydropyridine-4-carboxylate | null | null | null |
InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-9-16-10-8-11-17(14-16)12-13-19-20(22)18(21)15-23-19/h8,10-11,14,18-20,22H,2-7,9,12-13,15,21H2,1H3/t18-,19+,20+/m1/s1 | AMRXZUHOICRFOU-AABGKKOBSA-N | CCCCCCCCC1=CC(=CC=C1)CC[C@H]2[C@H]([C@@H](CO2)N)O | C20H33NO2 | CCCCCCCCC1=CC(=CC=C1)CCC2C(C(CO2)N)O | (2S,3S,4R)-4-amino-2-[2-(3-octylphenyl)ethyl]oxolan-3-ol | (2S,3S,4R)-4-amino-2-[2-(3-octylphenyl)ethyl]oxolan-3-ol | null | null | null |
InChI=1S/C9H14N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h6-8H,1-5H2,(H,10,11) | AMRXZUUMLCJZFY-UHFFFAOYSA-N | C1CCC(CC1)C2=CN=CN2 | C9H14N2 | C1CCC(CC1)C2=CN=CN2 | 5-cyclohexyl-1H-imidazole | 5-cyclohexyl-1H-imidazole | null | {"tw":3,"in":1,"jp":4,"cn":2,"ep":1,"us":2} | null |
InChI=1S/C17H19N5/c1-2-10-22-12-15(11-20-22)17(14-6-4-3-5-7-14)21-16-8-9-18-13-19-16/h3-9,11-13,17H,2,10H2,1H3,(H,18,19,21) | AMSFYWJVTPZRQO-UHFFFAOYSA-N | CCCN1C=C(C=N1)C(NC1=NC=NC=C1)C1=CC=CC=C1 | C17H19N5 | null | null | N-[phenyl(1-propyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine | null | null | null |
InChI=1S/C20H18F4N4O/c1-12-5-8-28(11-12)15-4-3-14(16(21)10-15)9-13(2)27-19(29)17-18(20(22,23)24)26-7-6-25-17/h3-8,10-11,13H,9H2,1-2H3,(H,27,29) | AMSGHUIXKIEJOV-UHFFFAOYSA-N | CC(CC1=C(F)C=C(C=C1)N1C=CC(C)=C1)NC(=O)C1=NC=CN=C1C(F)(F)F | C20H18F4N4O | null | null | N-{1-[2-fluoro-4-(3-methyl-1H-pyrrol-1-yl)phenyl]propan-2-yl}-3-(trifluoromethyl)pyrazine-2-carboxamide | null | null | null |
InChI=1S/C16H14ClN5O2S2/c1-10(23)24-13-4-3-5-14(26-16-18-6-11(17)7-19-16)15(13)22-8-12(9-25-2)20-21-22/h3-8H,9H2,1-2H3 | AMSLWJLUALMLEO-UHFFFAOYSA-N | CSCC1=CN(N=N1)C1=C(SC2=NC=C(Cl)C=N2)C=CC=C1OC(C)=O | C16H14ClN5O2S2 | null | null | 3-[(5-chloropyrimidin-2-yl)sulfanyl]-2-{4-[(methylsulfanyl)methyl]-1H-1,2,3-triazol-1-yl}phenyl acetate | null | null | null |
InChI=1S/2C22H28N2OSi.Zn/c2*1-22(2,3)18-10-7-16(8-11-18)17-9-12-19(25)20(15-17)26(5,6)21-23-13-14-24(21)4;/h2*7-15,25H,1-6H3;/q;;+2/p-2 | AMSMRNOWWAQBEN-UHFFFAOYSA-L | CN1C=C[N]2=C1[Si](C)(C)C1=CC(=CC=C1[O-][Zn++]21[O-]C2=CC=C(C=C2[Si](C)(C)C2=[N]1C=CN2C)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C |c:2,4,12,14,23,25,31,34,41,43,52,54,t:10,21,39,50,(15.33,,;14.39,1.22,;12.85,1.17,;12.33,2.62,;13.55,3.56,;14.82,2.7,;16.29,3.15,;17.81,2.92,;16.41,1.61,;16.85,4.58,;18.39,4.58,;19.16,5.92... | C44H54N4O2Si2Zn | null | null | null | null | null | null |
InChI=1S/C37H49N7O7/c1-28(41-37(47)30-11-7-12-31(24-30)39-26-34-42-43-36(44(34)2)33-15-16-38-27-40-33)29-10-8-13-32(25-29)51-19-6-4-3-5-17-48-20-22-50-23-21-49-18-9-14-35(45)46/h7-8,10-13,15-16,24-25,27-28,39H,3-6,9,14,17-23,26H2,1-2H3,(H,41,47)(H,45,46)/t28-/m1/s1 | AMSNJIVFXVLONH-MUUNZHRXSA-N | C[C@H](C1=CC(=CC=C1)OCCCCCCOCCOCCOCCCC(=O)O)NC(=O)C2=CC(=CC=C2)NCC3=NN=C(N3C)C4=NC=NC=C4 | C37H49N7O7 | CC(C1=CC(=CC=C1)OCCCCCCOCCOCCOCCCC(=O)O)NC(=O)C2=CC(=CC=C2)NCC3=NN=C(N3C)C4=NC=NC=C4 | 4-[2-[2-[6-[3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoic acid | 4-(2-{2-[(6-{3-[(1R)-1-{[3-({[4-methyl-5-(pyrimidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)phenyl]formamido}ethyl]phenoxy}hexyl)oxy]ethoxy}ethoxy)butanoic acid | null | null | null |
InChI=1S/C16H25NO2/c1-5-17(12-8-11-15(18)19)14-10-7-6-9-13(14)16(2,3)4/h6-7,9-10H,5,8,11-12H2,1-4H3,(H,18,19) | AMSOVIKMWMMGIO-UHFFFAOYSA-N | CCN(CCCC(=O)O)C1=CC=CC=C1C(C)(C)C | C16H25NO2 | CCN(CCCC(=O)O)C1=CC=CC=C1C(C)(C)C | 4-(2-tert-butyl-N-ethylanilino)butanoic acid | 4-[(2-tert-butylphenyl)(ethyl)amino]butanoic acid | {"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0000489","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002811","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat... | null | null |
InChI=1S/C23H20F7NS2/c1-14-5-10-17(13-14)33-20(31-16-8-6-15(7-9-16)22(25,26)27)11-12-32-19-4-2-3-18(21(19)24)23(28,29)30/h2-4,6-9,11-12,14,17H,5,10,13H2,1H3/b12-11+,31-20? | AMSPTURWTGQNGM-GDWYTNLNSA-N | CC1CCC(C1)SC(\C=C\SC1=C(F)C(=CC=C1)C(F)(F)F)=NC1=CC=C(C=C1)C(F)(F)F | C23H20F7NS2 | null | null | (2E)-3-{[2-fluoro-3-(trifluoromethyl)phenyl]sulfanyl}-1-[(3-methylcyclopentyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C19H25NSSi/c1-5-21-18-14-20-12-9-17(18)19(10-11-19)15-7-6-8-16(13-15)22(2,3)4/h6-9,12-14H,5,10-11H2,1-4H3 | AMSVYWCFJBIFOV-UHFFFAOYSA-N | CCSC1=CN=CC=C1C1(CC1)C1=CC(=CC=C1)[Si](C)(C)C | C19H25NSSi | null | null | 3-(ethylsulfanyl)-4-{1-[3-(trimethylsilyl)phenyl]cyclopropyl}pyridine | null | null | null |
InChI=1S/C40H41N/c1-4-10-31(11-5-1)33-14-16-37-35(23-33)40(18-8-3-9-19-40)36-24-34(32-12-6-2-7-13-32)15-17-38(36)41(37)39-25-28-20-29(26-39)22-30(21-28)27-39/h1-2,4-7,10-17,23-24,28-30H,3,8-9,18-22,25-27H2 | AMSWAESXTVOZGS-UHFFFAOYSA-N | C1CCC2(CC1)C1=CC(=CC=C1N(C1=CC=C(C=C21)C1=CC=CC=C1)C12CC3CC(CC(C3)C1)C2)C1=CC=CC=C1 | C40H41N | C1CCC2(CC1)C1=CC(=CC=C1N(C1=CC=C(C=C21)C1=CC=CC=C1)C12CC3CC(CC(C3)C1)C2)C1=CC=CC=C1 | null | 10-(adamantan-1-yl)-2,7-diphenyl-10H-spiro[acridine-9,1'-cyclohexane] | null | null | null |
InChI=1S/C27H26N12O2/c1-3-36(4-2)16-22-30-9-11-38(22)27-31-14-19(15-32-27)37-10-8-20-21(13-28)35-39(23(20)25(37)40)18-7-5-6-17(12-18)24-33-34-26(29)41-24/h5-7,9,11-12,14-15H,3-4,8,10,16H2,1-2H3,(H2,29,34) | AMSXKUUUEVCZMU-UHFFFAOYSA-N | CCN(CC)CC1=NC=CN1C1=NC=C(C=N1)N1CCC2=C(N(N=C2C#N)C2=CC(=CC=C2)C2=NN=C(N)O2)C1=O | C27H26N12O2 | null | null | 1-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-6-(2-{2-[(diethylamino)methyl]-1H-imidazol-1-yl}pyrimidin-5-yl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carbonitrile | null | null | null |
InChI=1S/C16H20N2O3/c1-15(2)12-8-9-16(15,3)14(19)13(12)17-10-4-6-11(7-5-10)18(20)21/h4-7,12-13,17H,8-9H2,1-3H3 | AMSYEQLWVYGDSD-UHFFFAOYSA-N | CC1(C2CCC1(C(=O)C2NC3=CC=C(C=C3)[N+](=O)[O-])C)C | C16H20N2O3 | CC1(C2CCC1(C(=O)C2NC3=CC=C(C=C3)[N+](=O)[O-])C)C | 1,7,7-trimethyl-3-(4-nitroanilino)bicyclo[2.2.1]heptan-2-one | 1,7,7-trimethyl-3-[(4-nitrophenyl)amino]bicyclo[2.2.1]heptan-2-one | {"alternativeParents":["CHEMONTID:0000051","CHEMONTID:0000036","CHEMONTID:0003924","CHEMONTID:0004612","CHEMONTID:0000284","CHEMONTID:0002458","CHEMONTID:0000118","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001564","... | null | null |
InChI=1S/C7H7ClN4OS2/c1-14-4-2-3-5(13-4)15-11-6(8)10-7(9)12-15/h2-3H,1H3,(H2,9,10,11,12) | AMSYFBCCEZNRHJ-UHFFFAOYSA-N | CSC1=CC=C(O1)[S]1=NC(N)=NC(Cl)=N1 | C7H7ClN4OS2 | null | null | 5-chloro-1-[5-(methylsulfanyl)furan-2-yl]-1λ⁴,2,4,6-thiatriazin-3-amine | null | null | null |
InChI=1S/C58H39N5Si/c1-4-20-40(21-5-1)64(41-22-6-2-7-23-41,42-24-8-3-9-25-42)43-36-37-55-49(38-43)48-30-14-19-35-54(48)63(55)58-59-56(61-50-31-15-10-26-44(50)45-27-11-16-32-51(45)61)39-57(60-58)62-52-33-17-12-28-46(52)47-29-13-18-34-53(47)62/h1-39H | AMSYQFQEKORBNM-UHFFFAOYSA-N | C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC5=C(C=C4)N(C6=CC=CC=C65)C7=NC(=CC(=N7)N8C9=CC=CC=C9C1=CC=CC=C18)N1C2=CC=CC=C2C2=CC=CC=C21 | C58H39N5Si | C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC5=C(C=C4)N(C6=CC=CC=C65)C7=NC(=CC(=N7)N8C9=CC=CC=C9C1=CC=CC=C18)N1C2=CC=CC=C2C2=CC=CC=C21 | [9-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]carbazol-3-yl]-triphenylsilane | 9-[4,6-bis(9H-carbazol-9-yl)pyrimidin-2-yl]-3-(triphenylsilyl)-9H-carbazole | null | null | null |
InChI=1S/C16H23Cl2N3S2/c17-15-5-3-13(22-15)11-20-9-1-7-19-8-2-10-21-12-14-4-6-16(18)23-14/h3-6,19-21H,1-2,7-12H2 | AMSZMVYHNBVFGO-UHFFFAOYSA-N | ClC1=CC=C(CNCCCNCCCNCC2=CC=C(Cl)S2)S1 | C16H23Cl2N3S2 | null | null | [(5-chlorothiophen-2-yl)methyl]({3-[(3-{[(5-chlorothiophen-2-yl)methyl]amino}propyl)amino]propyl})amine | null | null | null |
InChI=1S/C24H31NO7/c1-7-17-19(20(26)29-8-2)24(21(27)30-9-3,25-22(28)32-23(4,5)6)18(31-17)15-16-13-11-10-12-14-16/h10-15H,7-9H2,1-6H3,(H,25,28)/b18-15- | AMTBOVXLCJVMJH-SDXDJHTJSA-N | CCOC(=O)C1=C(CC)O\C(=C/C2=CC=CC=C2)C1(NC(=O)OC(C)(C)C)C(=O)OCC | C24H31NO7 | CCOC(=O)C1=C(CC)OC(=CC2=CC=CC=C2)C1(NC(=O)OC(C)(C)C)C(=O)OCC | null | 3,4-diethyl (2Z)-3-{[(tert-butoxy)carbonyl]amino}-5-ethyl-2-(phenylmethylidene)-2,3-dihydrofuran-3,4-dicarboxylate | null | null | null |
InChI=1S/C33H31ClN2O6/c1-39-25-11-22(34)12-26-28(25)32(38)30(37)29(31(17-40-18-31)36-15-23-13-24(16-36)41-23)27(20-5-3-2-4-6-20)33(32,42-26)21-9-7-19(14-35)8-10-21/h2-12,23-24,27,29-30,37-38H,13,15-18H2,1H3/t23?,24?,27-,29-,30-,32+,33+/m1/s1 | AMTGTVIKWTZTDV-OEWQOWDKSA-N | COC1=C2C(O[C@]3([C@@H]([C@H]([C@@H](O)[C@@]23O)C2(COC2)N2CC3CC(C2)O3)C2=CC=CC=C2)C2=CC=C(C=C2)C#N)=CC(Cl)=C1 | C33H31ClN2O6 | null | null | 4-[(2S,3R,4S,5S,6R)-10-chloro-2,3-dihydroxy-12-methoxy-4-(3-{6-oxa-3-azabicyclo[3.1.1]heptan-3-yl}oxetan-3-yl)-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]benzonitrile | null | null | null |
InChI=1S/C18H23F3N4O3S2/c1-3-28-9-8-24-14(26)13-11(2)12(10-23-7-5-22-16(23)29)30-15(13)25(17(24)27)6-4-18(19,20)21/h3-10H2,1-2H3,(H,22,29) | AMTHFKUUVIXPQI-UHFFFAOYSA-N | CCOCCN1C(=O)C2=C(N(C1=O)CCC(F)(F)F)SC(=C2C)CN3CCNC3=S | C18H23F3N4O3S2 | CCOCCN1C(=O)C2=C(N(C1=O)CCC(F)(F)F)SC(=C2C)CN3CCNC3=S | 3-(2-ethoxyethyl)-5-methyl-6-[(2-sulfanylideneimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione | 3-(2-ethoxyethyl)-5-methyl-6-[(2-sulfanylideneimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione | null | {"wo":1} | null |
InChI=1S/C16H19NO2/c1-4-5-6-17-9-13(10-18)16(19)14-7-11(2)12(3)8-15(14)17/h7-10H,4-6H2,1-3H3 | AMTLGPPCTHLDDB-UHFFFAOYSA-N | CCCCN1C=C(C=O)C(=O)C2=CC(C)=C(C)C=C12 | C16H19NO2 | CCCCN1C=C(C(=O)C2=CC(=C(C=C21)C)C)C=O | 1-butyl-6,7-dimethyl-4-oxoquinoline-3-carbaldehyde | 1-butyl-6,7-dimethyl-4-oxo-1,4-dihydroquinoline-3-carbaldehyde | {"alternativeparents":["CHEMONTID:0001715","CHEMONTID:0002212","CHEMONTID:0003213","CHEMONTID:0002448","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0001253","directparent":"CHEMONTID:0001716","intermediatenodes":[],"kingdom":... | null | null |
InChI=1S/C44H26N4/c45-27-29-10-7-12-31(24-29)34-17-9-18-35(32-13-8-11-30(25-32)28-46)44(34)48-42-21-6-3-16-38(42)39-26-33(22-23-43(39)48)47-40-19-4-1-14-36(40)37-15-2-5-20-41(37)47/h1-26H | AMTOCDCPHOTIBR-UHFFFAOYSA-N | N#CC1=CC=CC(=C1)C1=CC=CC(C2=CC(=CC=C2)C#N)=C1N1C2=CC=CC=C2C2=CC(=CC=C12)N1C2=CC=CC=C2C2=CC=CC=C12 | C44H26N4 | null | null | 2'-{9H-[3,9'-bicarbazol]-9-yl}-3'-(3-cyanophenyl)-[1,1'-biphenyl]-3-carbonitrile | null | null | null |
InChI=1S/C10H15NO4/c1-3-15-9(14)10(7-12,8(2)13)5-4-6-11/h12H,3-5,7H2,1-2H3 | AMTSCEORKGBNAS-UHFFFAOYSA-N | CCOC(=O)C(CO)(CCC#N)C(C)=O | C10H15NO4 | null | null | ethyl 2-acetyl-4-cyano-2-(hydroxymethyl)butanoate | null | null | null |
InChI=1S/C35H30N2O6S/c38-29(22-41-27-19-11-4-12-20-27)36-30-33(39)37-31(35(40)42-21-24-13-5-1-6-14-24)28(23-44-34(30)37)43-32(25-15-7-2-8-16-25)26-17-9-3-10-18-26/h1-20,30,32,34H,21-23H2,(H,36,38)/t30-,34-/m1/s1 | AMTSFQAPWCQVIW-KAODMTDESA-N | [H][C@]12SCC(OC(C3=CC=CC=C3)C3=CC=CC=C3)=C(N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1 | C35H30N2O6S | [H]C12SCC(OC(C3=CC=CC=C3)C3=CC=CC=C3)=C(N1C(=O)C2NC(=O)COC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1 | null | benzyl (6R,7R)-3-(diphenylmethoxy)-8-oxo-7-(2-phenoxyacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | null | null | null |
InChI=1S/C15H16N4OS/c1-8(2)9-3-5-10(6-4-9)11-7-19-14(20)12(16)13(17)18-15(19)21-11/h3-8H,16-17H2,1-2H3 | AMUBGTIUGXTYIX-UHFFFAOYSA-N | CC(C)C1=CC=C(C=C1)C2=CN3C(=O)C(=C(N=C3S2)N)N | C15H16N4OS | CC(C)C1=CC=C(C=C1)C2=CN3C(=O)C(=C(N=C3S2)N)N | 6,7-diamino-2-(4-propan-2-ylphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one | 6,7-diamino-2-[4-(propan-2-yl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one | null | null | null |
InChI=1S/C20H14N4O4/c1-26-15-9-21-20(22-10-15)28-17-8-7-14(11-25)23-18(17)19-24-16(12-27-19)13-5-3-2-4-6-13/h2-12H,1H3 | AMUCEEOBRSWMDK-UHFFFAOYSA-N | COC1=CN=C(OC2=C(N=C(C=O)C=C2)C2=NC(=CO2)C2=CC=CC=C2)N=C1 | C20H14N4O4 | null | null | 5-[(5-methoxypyrimidin-2-yl)oxy]-6-(4-phenyl-1,3-oxazol-2-yl)pyridine-2-carbaldehyde | null | null | null |
InChI=1S/C18H19FOSi/c1-21(2,17-6-4-3-5-7-17)18(12-16(20)13-18)14-8-10-15(19)11-9-14/h3-11H,12-13H2,1-2H3 | AMUCRMGPOIHJKY-UHFFFAOYSA-N | C[Si](C)(C1=CC=CC=C1)C1(CC(=O)C1)C1=CC=C(F)C=C1 | C18H19FOSi | null | null | 3-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)cyclobutan-1-one | null | null | null |
InChI=1S/C18H24FN3O3/c1-4-18(3,11-20)21-16(23)15-12(2)17(25-22-15)24-9-8-13-6-5-7-14(19)10-13/h5-7,10H,4,8-9,11,20H2,1-3H3,(H,21,23) | AMUCXTMAJYQYEA-UHFFFAOYSA-N | CCC(C)(CN)NC(=O)C1=NOC(OCCC2=CC(F)=CC=C2)=C1C | C18H24FN3O3 | null | null | N-(1-amino-2-methylbutan-2-yl)-5-[2-(3-fluorophenyl)ethoxy]-4-methyl-1,2-oxazole-3-carboxamide | null | null | null |
InChI=1S/C14H7F6N3O4/c15-5-1-2-6(11(17)10(5)16)21-12(24)23-8(4-26-13(23)25)7-3-9(27-22-7)14(18,19)20/h1-3,8H,4H2,(H,21,24) | AMUGDLJKDGCOPO-UHFFFAOYSA-N | FC1=C(F)C(F)=C(NC(=O)N2C(COC2=O)C2=NOC(=C2)C(F)(F)F)C=C1 | C14H7F6N3O4 | null | null | 2-oxo-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-N-(2,3,4-trifluorophenyl)-1,3-oxazolidine-3-carboxamide | null | null | null |
InChI=1S/2C9H5Br2NO.Mo.2O/c2*10-6-4-7(11)9(13)8-5(6)2-1-3-12-8;;;/h2*1-4,13H;;;/q;;+1;;/p-2 | AMUGWBHFXTUDHM-UHFFFAOYSA-L | BrC1=C2[O-][Mo+]3(=O)(=O)([O-]C4=C(Br)C=C(Br)C5=C4[N]3=CC=C5)[N]3=CC=CC(=C23)C(Br)=C1 | C18H8Br4MoN2O4 | null | null | null | null | null | null |
InChI=1S/C24H24ClN5O3S/c1-4-20-23(34-3)26-22(33-20)15-10-11-21(16(12-15)14-8-9-14)32-13-17-18(25)6-5-7-19(17)30-24(31)29(2)27-28-30/h5-7,10-12,14H,4,8-9,13H2,1-3H3 | AMUKMKFUPZHDJN-UHFFFAOYSA-N | CCC1=C(SC)N=C(O1)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1 | C24H24ClN5O3S | null | null | 1-[3-chloro-2-({2-cyclopropyl-4-[5-ethyl-4-(methylsulfanyl)-1,3-oxazol-2-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/5Al.7Ca.K.15O/q5*-3;7*+2;+1;;;;;;;;;;;;;;; | AMUQGPHCNCWVTP-UHFFFAOYSA-N | O=[Al-3](=O)=O.O=[Al-3](=O)=O.O=[Al-3](=O)=O.O=[Al-3](=O)=O.O=[Al-3](=O)=O.[K+].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++] | Al5Ca7KO15 | null | null | heptacalcium potassium pentakis(trioxoalumanetriuide) | null | null | null |
InChI=1S/C21H23FN6O3/c1-30-16-3-5-19(14(10-16)12-23)28-20(13-24-26-28)21(29)25-18-4-2-15(11-17(18)22)27-6-8-31-9-7-27/h2-5,10-11,13H,6-9,12,23H2,1H3,(H,25,29) | AMUVJBDASLNNOT-UHFFFAOYSA-N | COC1=CC(CN)=C(C=C1)N1N=NC=C1C(=O)NC1=C(F)C=C(C=C1)N1CCOCC1 | C21H23FN6O3 | null | null | 1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(morpholin-4-yl)phenyl]-1H-1,2,3-triazole-5-carboxamide | null | null | null |
InChI=1S/C20H13Br2Cl2F3N6O2S/c1-31-17(16(22)18(28-31)35-20(25,26)27)9-6-11(21)15(7-13(9)24)36-8-10-12(23)4-3-5-14(10)33-19(34)32(2)29-30-33/h3-7H,8H2,1-2H3 | AMUZKGQTMJHAEB-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(CSC2=C(Br)C=C(C3=C(Br)C(OC(F)(F)F)=NN3C)C(Cl)=C2)C(Cl)=CC=C1 | C20H13Br2Cl2F3N6O2S | null | null | 1-{2-[({2-bromo-4-[4-bromo-1-methyl-3-(trifluoromethoxy)-1H-pyrazol-5-yl]-5-chlorophenyl}sulfanyl)methyl]-3-chlorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C18H32O4/c1-2-3-4-5-6-10-13-16-22-18(21)15-12-9-7-8-11-14-17(19)20/h10,13H,2-9,11-12,14-16H2,1H3,(H,19,20)/b13-10+ | AMVDFSSQCCFGDQ-JLHYYAGUSA-N | CCCCCC\C=C\COC(=O)CCCCCCCC(O)=O | C18H32O4 | null | null | 9-[(2E)-non-2-en-1-yloxy]-9-oxononanoic acid | null | null | null |
InChI=1S/C18H30O3S.C14H13N/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h13-16H,2-12H2,1H3,(H,19,20,21);1-8,15H,9-10H2 | AMVGLGOPUWNFRU-UHFFFAOYSA-N | C1CC2=CC=CC=C2NC2=CC=CC=C12.CCCCCCCCCCCCC1=CC=C(C=C1)[S](O)(=O)=O | C32H43NO3S | null | null | 2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaene; 4-dodecylbenzene-1-sulfonic acid | null | null | null |
InChI=1S/C24H22ClN3O3/c1-3-26-24(29)23(27-30-2)28-21-10-5-4-9-19(21)20-12-11-16(13-22(20)28)15-31-18-8-6-7-17(25)14-18/h4-14H,3,15H2,1-2H3,(H,26,29)/b27-23- | AMVMLTPCNWHENK-VYIQYICTSA-N | CCNC(=O)C(=N\OC)\N1C2=CC=CC=C2C2=CC=C(COC3=CC(Cl)=CC=C3)C=C12 | C24H22ClN3O3 | null | null | (2Z)-2-{2-[(3-chlorophenoxy)methyl]-9H-carbazol-9-yl}-N-ethyl-2-(methoxyimino)acetamide | null | null | null |
InChI=1S/C29H20N2O6/c32-27(22-15-7-2-8-16-22)35-26(31-37-29(34)24-19-11-4-12-20-24)25(21-13-5-1-6-14-21)30-36-28(33)23-17-9-3-10-18-23/h1-20H | AMVNCVIWTFAJHE-UHFFFAOYSA-N | O=C(ON=C(OC(=O)C1=CC=CC=C1)C(=NOC(=O)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 | C29H20N2O6 | null | null | [1-(benzoyloxy)-2-[(benzoyloxy)imino]-2-phenylethylidene]amino benzoate | null | null | null |
InChI=1S/C24H23N3O6.C19H19F3N3S.Cl.Ru/c1-4-31-22(28)15-7-9-25-18(11-15)20-13-17(24(30)33-6-3)14-21(27-20)19-12-16(8-10-26-19)23(29)32-5-2;1-2-3-4-5-6-14-8-10-17(26-14)13-7-9-15(23-12-13)16-11-18(25-24-16)19(20,21)22;;/h7-14H,4-6H2,1-3H3;7-12H,2-6H2,1H3;;/q;2*-1;+2 | AMVPPMSAIXZEMB-UHFFFAOYSA-N | [N]12=CC(=CC=C1C1=CC(C(F)(F)F)=N[N-]1[Ru++]212([N]3=C(C=C(C=C3C3=CC(=CC=[N]13)C(=O)OCC)C(=O)OCC)C1=CC(=CC=[N]21)C(=O)OCC)[Cl-])C1=CC=C(CCCCCC)S1 | C43H42ClF3N6O6RuS | null | null | null | null | null | null |
InChI=1S/C38H58FN3O2/c1-5-9-11-13-15-17-27-43-35-24-23-33(30-36(35)44-28-18-16-14-12-10-6-2)38-37(32-21-19-22-34(39)29-32)40-31-42(38)26-20-25-41(7-3)8-4/h19,21-24,29-31H,5-18,20,25-28H2,1-4H3 | AMVUSSGKPVVRKX-UHFFFAOYSA-N | CCCCCCCCOC1=C(OCCCCCCCC)C=C(C=C1)C1=C(N=CN1CCCN(CC)CC)C1=CC(F)=CC=C1 | C38H58FN3O2 | CCCCCCCCOC1=C(OCCCCCCCC)C=C(C=C1)C1=C(N=CN1CCCN(CC)CC)C1=CC(F)=CC=C1 | null | (3-{5-[3,4-bis(octyloxy)phenyl]-4-(3-fluorophenyl)-1H-imidazol-1-yl}propyl)diethylamine | null | null | null |
InChI=1S/C9H8Cl3N3O2/c10-4-1-2-5(9(12)8(4)11)14-6(16)3-7(17)15-13/h1-2H,3,13H2,(H,14,16)(H,15,17) | AMVWZVXXIDRUIG-UHFFFAOYSA-N | NNC(=O)CC(=O)NC1=C(Cl)C(Cl)=C(Cl)C=C1 | C9H8Cl3N3O2 | null | null | 2-(hydrazinecarbonyl)-N-(2,3,4-trichlorophenyl)acetamide | null | null | null |
InChI=1S/C28H12F4N4O/c29-24-23(25(30)27(32)35-26(24)31)21(12-33)22-19-4-2-1-3-17(19)18-10-9-16(11-20(18)22)14-5-7-15(8-6-14)28-36-34-13-37-28/h1-11,13H | AMVZYFRTIPVGGZ-UHFFFAOYSA-N | FC1=NC(F)=C(F)C(C(C#N)=C2C3=CC=CC=C3C3=CC=C(C=C23)C2=CC=C(C=C2)C2=NN=CO2)=C1F | C28H12F4N4O | null | null | 2-{2-[4-(1,3,4-oxadiazol-2-yl)phenyl]-9H-fluoren-9-ylidene}-2-(2,3,5,6-tetrafluoropyridin-4-yl)acetonitrile | null | null | null |
InChI=1S/C27H29FN6O6S2/c1-5-32(2)16-26(35)33(3)19-10-11-21(20(28)14-19)30-27(36)23-15-25(41(4,37)38)31-34(23)22-12-17-8-6-7-9-18(17)13-24(22)42(29,39)40/h6-15H,5,16H2,1-4H3,(H,30,36)(H2,29,39,40) | AMWBGPPDQRJJDN-UHFFFAOYSA-N | CCN(C)CC(=O)N(C)C1=CC(F)=C(NC(=O)C2=CC(=NN2C2=CC3=C(C=CC=C3)C=C2[S](N)(=O)=O)[S](C)(=O)=O)C=C1 | C27H29FN6O6S2 | CCN(C)CC(=O)N(C)C1=CC(F)=C(NC(=O)C2=CC(=NN2C2=CC3=C(C=CC=C3)C=C2S(N)(=O)=O)S(C)(=O)=O)C=C1 | null | N-(4-{2-[ethyl(methyl)amino]-N-methylacetamido}-2-fluorophenyl)-3-methanesulfonyl-1-(3-sulfamoylnaphthalen-2-yl)-1H-pyrazole-5-carboxamide | null | null | null |
InChI=1S/C26H25ClF2N4O2S/c1-14-9-17(10-15(2)16(14)3)18-11-23(35-5)24(12-19(18)25(28)29)36-13-20-21(27)7-6-8-22(20)33-26(34)32(4)30-31-33/h6-12,25H,13H2,1-5H3 | AMWCBJTTZZQFSR-UHFFFAOYSA-N | COC1=CC(C2=CC(C)=C(C)C(C)=C2)=C(C=C1SCC1=C(C=CC=C1Cl)N1N=NN(C)C1=O)C(F)F | C26H25ClF2N4O2S | null | null | 1-[3-chloro-2-({[2-(difluoromethyl)-5-methoxy-3',4',5'-trimethyl-[1,1'-biphenyl]-4-yl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C28H25N7O3/c29-25(30)18-8-6-17(7-9-18)23-14-31-26(34-23)22(12-16-4-2-1-3-5-16)35-27(37)19-10-11-20-21(13-19)33-24(36)15-32-28(20)38/h1-11,13-14,22H,12,15H2,(H3,29,30)(H,31,34)(H,32,38)(H,33,36)(H,35,37)/t22-/m0/s1 | AMWFBLWNATWNCC-QFIPXVFZSA-N | NC(=N)C1=CC=C(C=C1)C1=CN=C(N1)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC=C2C(NC(=O)CNC2=O)=C1 | C28H25N7O3 | NC(=N)C1=CC=C(C=C1)C1=CN=C(N1)C(CC1=CC=CC=C1)NC(=O)C1=CC=C2C(NC(=O)CNC2=O)=C1 | null | N-[(1S)-1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-8-carboxamide | null | null | null |
InChI=1S/C30H36N2O2/c1-3-21-19-23(29(33)27-25(21)15-11-17-31-27)13-9-7-5-6-8-10-14-24-20-22(4-2)26-16-12-18-32-28(26)30(24)34/h11-12,15-20,33-34H,3-10,13-14H2,1-2H3 | AMWFTMCDAOYYAB-UHFFFAOYSA-N | CCC1=CC(CCCCCCCCC2=C(O)C3=C(C=CC=N3)C(CC)=C2)=C(O)C2=C1C=CC=N2 | C30H36N2O2 | null | null | 5-ethyl-7-[8-(5-ethyl-8-hydroxyquinolin-7-yl)octyl]quinolin-8-ol | null | null | null |
InChI=1S/C21H19ClN2O3/c1-3-20(26)23-9-14(10-23)24-11-18-12(2)6-13(7-17(18)21(24)27)16-8-15(25)4-5-19(16)22/h3-8,14,25H,1,9-11H2,2H3 | AMWGQIZUBRQPEY-UHFFFAOYSA-N | CC1=CC(=CC2=C1CN(C2=O)C3CN(C3)C(=O)C=C)C4=C(C=CC(=C4)O)Cl | C21H19ClN2O3 | CC1=CC(=CC2=C1CN(C2=O)C3CN(C3)C(=O)C=C)C4=C(C=CC(=C4)O)Cl | 6-(2-chloro-5-hydroxyphenyl)-4-methyl-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one | 6-(2-chloro-5-hydroxyphenyl)-4-methyl-2-[1-(prop-2-enoyl)azetidin-3-yl]-2,3-dihydro-1H-isoindol-1-one | null | null | null |
InChI=1S/C36H61N6O9P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-47-23-19-24-49-52(46,41-28(3)35(45)48-5-2)50-25-30-32(43)33(44)36(26-37,51-30)31-21-20-29-34(38)39-27-40-42(29)31/h20-21,27-28,30,32-33,43-44H,4-19,22-25H2,1-3H3,(H,41,46)(H2,38,39,40)/t28-,30+,32+,33+,36-,52-/m0/s1 | AMWGWHAODKNUQW-CACLXVCHSA-N | CCCCCCCCCCCCCCCCOCCCO[P@@](=O)(N[C@@H](C)C(=O)OCC)OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)C1=CC=C2N1N=CN=C2N | C36H61N6O9P | null | null | ethyl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy}[3-(hexadecyloxy)propoxy]phosphoryl]amino}propanoate | null | null | null |
InChI=1S/C22H16BrNO3/c23-17-12-7-13-18-21(17)27-22(26,16-10-5-2-6-11-16)20(24-18)14-19(25)15-8-3-1-4-9-15/h1-14,24,26H/b20-14- | AMWMVKFKFXYZNA-ZHZULCJRSA-N | OC1(OC2=C(Br)C=CC=C2N\C1=C/C(=O)C1=CC=CC=C1)C1=CC=CC=C1 | C22H16BrNO3 | null | null | 2-[(3Z)-8-bromo-2-hydroxy-2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-3-ylidene]-1-phenylethan-1-one | null | null | null |
InChI=1S/C11H9ClF2N2O2/c1-6-4-9(17)16(10(6)18)8-5-7(2-3-15-8)11(12,13)14/h2-5,10,18H,1H3 | AMWNTUUUJPYBDL-UHFFFAOYSA-N | CC1=CC(=O)N(C1O)C1=CC(=CC=N1)C(F)(F)Cl | C11H9ClF2N2O2 | null | null | 1-[4-(chlorodifluoromethyl)pyridin-2-yl]-5-hydroxy-4-methyl-2,5-dihydro-1H-pyrrol-2-one | null | null | null |
InChI=1S/C14H25NS/c1-9(2)8-10-11(14(10,6)7)12(16)15-13(3,4)5/h8,10-11H,1-7H3,(H,15,16) | AMWOYLHLAIODMI-UHFFFAOYSA-N | CC(C)=CC1C(C(=S)NC(C)(C)C)C1(C)C | C14H25NS | CC(=CC1C(C1(C)C)C(=S)NC(C)(C)C)C | N-tert-butyl-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carbothioamide | N-tert-butyl-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carbothioamide | {"alternativeParents":["CHEMONTID:0000510","CHEMONTID:0001230","CHEMONTID:0001198","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001563","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0001549"... | {"us":1} | null |
InChI=1S/C30H36N4O6S/c1-28(2,3)20-9-8-18(14-22(20)39-7)26(37)34-24(25-33-12-13-41-25)19(21-17-31-10-11-32-21)15-30(34,16-23(35)36)27(38)40-29(4,5)6/h8-14,17,19,24H,15-16H2,1-7H3,(H,35,36)/t19-,24-,30+/m1/s1 | AMWSYJTYFOXQLZ-LZNLEYGWSA-N | COC1=C(C=CC(=C1)C(=O)N1[C@H]([C@H](C[C@]1(CC(O)=O)C(=O)OC(C)(C)C)C1=NC=CN=C1)C1=NC=CS1)C(C)(C)C | C30H36N4O6S | null | null | 2-[(2S,4S,5R)-2-[(tert-butoxy)carbonyl]-1-(4-tert-butyl-3-methoxybenzoyl)-4-(pyrazin-2-yl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl]acetic acid | null | null | null |
InChI=1S/C25H32N4O5/c1-16-13-29(25(32)21-8-6-7-11-26-21)17(2)15-34-22-10-9-19(27-18(3)30)12-20(22)24(31)28(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23+/m1/s1 | AMWULHWHNZGRQW-QZMQVMSPSA-N | C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3 | C25H32N4O5 | CC1CN(C(COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(CC1OC)C)C)C(=O)C3=CC=CC=N3 | N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide | N-[(3R,6R,7R)-7-methoxy-3,6,9-trimethyl-10-oxo-4-(pyridine-2-carbonyl)-3,4,5,6,7,8,9,10-octahydro-2H-1,4,9-benzoxadiazacyclododecin-12-yl]acetamide | {"alternativeParents":["CHEMONTID:0001322","CHEMONTID:0004506","CHEMONTID:0004817","CHEMONTID:0000128","CHEMONTID:0002448","CHEMONTID:0001664","CHEMONTID:0003922","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0001831","CHEMONTID:000415... | null | null |
InChI=1S/C27H30N2O2/c30-27(21-6-1-2-7-21)24(25-9-3-4-15-28-25)13-18-29-16-11-20(12-17-29)22-8-5-10-26-23(22)14-19-31-26/h3-5,8-11,14-15,19,21,24H,1-2,6-7,12-13,16-18H2 | AMWWGBDFDKNVAA-UHFFFAOYSA-N | O=C(C(CCN1CCC(=CC1)C1=C2C=COC2=CC=C1)C1=CC=CC=N1)C1CCCC1 | C27H30N2O2 | C1CCC(C1)C(=O)C(CCN2CCC(=CC2)C3=C4C=COC4=CC=C3)C5=CC=CC=N5 | 4-[4-(1-benzofuran-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclopentyl-2-pyridin-2-ylbutan-1-one | 4-[4-(1-benzofuran-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-1-cyclopentyl-2-(pyridin-2-yl)butan-1-one | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0002224","CHEMONTID:0001118","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Benzofuran","Aralkylamine","Gamma-am... | null | null |
InChI=1S/C12H18F3N3O2S/c1-7(2)21(16,19)9-5-3-8(4-6-9)10-17-11(20-18-10)12(13,14)15/h7-9,16H,3-6H2,1-2H3 | AMWYAYUCICBYOY-UHFFFAOYSA-N | CC(C)[S](=N)(=O)C1CCC(CC1)C1=NOC(=N1)C(F)(F)F | C12H18F3N3O2S | null | null | imino(propan-2-yl){4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclohexyl}-λ⁶-sulfanone | null | null | null |
InChI=1S/C17H13F5N8O4S/c1-2-24-35(32,33)9-3-4-11(30-8-23-14(27-30)17(20,21)22)26-13(9)28-6-5-10-25-12(34-15(18)19)7-29(10)16(28)31/h3-8,15,24H,2H2,1H3 | AMWZBPJEYAANAS-UHFFFAOYSA-N | CCN[S](=O)(=O)C1=C(N=C(C=C1)N1C=NC(=N1)C(F)(F)F)N1C=CC2=NC(OC(F)F)=CN2C1=O | C17H13F5N8O4S | null | null | 2-[2-(difluoromethoxy)-5-oxo-5H,6H-imidazo[1,2-c]pyrimidin-6-yl]-N-ethyl-6-[3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]pyridine-3-sulfonamide | null | null | null |
InChI=1S/C18H12ClFN2O/c1-11-9-12-5-2-3-6-13(12)16(10-21)22(11)18(23)17-14(19)7-4-8-15(17)20/h2-9,16H,1H3 | AMXAMFVOYLCPQD-UHFFFAOYSA-N | CC1=CC2=CC=CC=C2C(C#N)N1C(=O)C1=C(Cl)C=CC=C1F | C18H12ClFN2O | null | null | 2-(2-chloro-6-fluorobenzoyl)-3-methyl-1,2-dihydroisoquinoline-1-carbonitrile | null | null | null |
InChI=1S/C19H14Cl2F2N2O2/c1-2-5-27-18(26)8-13(11-3-4-16(22)17(23)6-11)15(9-24)14-7-12(20)10-25-19(14)21/h2-4,6-7,10,13,15H,1,5,8H2/t13-,15+/m0/s1 | AMXBDOYRMSPQOO-DZGCQCFKSA-N | FC1=C(F)C=C(C=C1)[C@H](CC(=O)OCC=C)[C@@H](C#N)C1=C(Cl)N=CC(Cl)=C1 | C19H14Cl2F2N2O2 | null | null | prop-2-en-1-yl (3R,4R)-4-cyano-4-(2,5-dichloropyridin-3-yl)-3-(3,4-difluorophenyl)butanoate | null | null | null |
InChI=1S/C22H15Br2ClFN5O/c1-11-10-31(30-12(11)2)18-9-15(23)19(29-21(18)24)14-8-13(26)5-6-17(14)28-22(32)20-16(25)4-3-7-27-20/h3-10H,1-2H3,(H,28,32) | AMXCOOZIFPUJMP-UHFFFAOYSA-N | CC1=CN(N=C1C)C1=CC(Br)=C(N=C1Br)C1=C(NC(=O)C2=C(Cl)C=CC=N2)C=CC(F)=C1 | C22H15Br2ClFN5O | null | null | 3-chloro-N-{2-[3,6-dibromo-5-(3,4-dimethyl-1H-pyrazol-1-yl)pyridin-2-yl]-4-fluorophenyl}pyridine-2-carboxamide | null | null | null |
InChI=1S/C29H22ClF3N6O5S2/c1-14-9-17(10-14)22-21(12-34)38-39(23-20(30)11-18(13-35-23)29(31,32)33)24(22)37-28(42)44-26(43-25(41)15(2)36-16(3)40)27(45)46-19-7-5-4-6-8-19/h4-8,11,13,17,26H,1-2,9-10H2,3H3,(H,36,40)(H,37,42) | AMXFCAZWATWCQB-UHFFFAOYSA-N | CC(=O)NC(=C)C(=O)OC(OC(=O)NC1=C(C2CC(=C)C2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C#N)C(=S)SC1=CC=CC=C1 | C29H22ClF3N6O5S2 | null | null | 1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyano-4-(3-methylidenecyclobutyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(phenylsulfanyl)-2-sulfanylideneethyl 2-acetamidoprop-2-enoate | null | null | null |
InChI=1S/C129H183N33O47S/c1-60(2)44-81(151-111(193)77(14-11-42-139-129(135)136)150-125(207)105(63(7)163)162-123(205)89(53-100(180)181)145-94(170)58-140-107(189)75(12-9-40-137-127(131)132)146-106(188)74(130)51-98(176)177)115(197)152-82(45-61(3)4)116(198)160-91(55-102(184)185)122(204)154-84(47-65-17-27-70(165)28-18-65)10... | AMXFFXMZGAXRNJ-ISZDFHPWSA-N | CSCC[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](... | C129H183N33O47S | null | null | (4S)-4-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-5-carbamimidamidopentanamido]acetamido}-3-carboxypropanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-(4-hydrox... | null | null | null |
InChI=1S/C20H35N5O4S2/c1-13(2)16-18(28)22-9-11-31-30-10-5-15(26)24-14(4-3-8-21)17(27)23-12-20(6-7-20)19(29)25-16/h13-14,16H,3-12,21H2,1-2H3,(H,22,28)(H,23,27)(H,24,26)(H,25,29)/t14-,16-/m0/s1 | AMXGKTZQNXOUJN-HOCLYGCPSA-N | CC(C)[C@@H]1NC(=O)C2(CC2)CNC(=O)[C@H](CCCN)NC(=O)CCSSCCNC1=O | C20H35N5O4S2 | null | null | (6S,17S)-17-(3-aminopropyl)-6-(propan-2-yl)-11,12-dithia-5,8,16,19-tetraazaspiro[2.17]icosane-4,7,15,18-tetrone | null | null | null |
InChI=1S/C10H11NOS/c1-3-9-11-7-5-4-6-8(12-2)10(7)13-9/h4-6H,3H2,1-2H3 | AMXHBFCYIDWTEE-UHFFFAOYSA-N | CCC1=NC2=CC=CC(OC)=C2S1 | C10H11NOS | CCC1=NC2=C(S1)C(=CC=C2)OC | 2-ethyl-7-methoxy-1,3-benzothiazole | 2-ethyl-7-methoxy-1,3-benzothiazole | {"alternativeparents":["CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"class":"CHEMONTID:0000311","directparent":"CHEMONTID:0000311","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic heteropol... | {"fi":1,"us":1,"wo":1} | null |
InChI=1S/C25H23FN2O5/c1-25(2)10-9-21(29)23(24(25)31)22(30)13-19(15-5-3-7-17(26)11-15)20(14-27)16-6-4-8-18(12-16)28(32)33/h3-8,11-12,19-20,29H,9-10,13H2,1-2H3/t19-,20-/m0/s1 | AMXKYQPJYOGPMR-YLBUIOQXSA-N | CC1(C)CCC(O)=C(C(=O)C[C@H]([C@@H](C#N)C2=CC(=CC=C2)[N](=O)=O)C2=CC(F)=CC=C2)C1=O | C25H23FN2O5 | null | null | (2R,3R)-3-(3-fluorophenyl)-5-(2-hydroxy-5,5-dimethyl-6-oxocyclohex-1-en-1-yl)-2-(3-nitrophenyl)-5-oxopentanenitrile | null | null | null |
InChI=1S/C21H23ClN6O7S/c1-24(2)25(3)18(29)20(34-19(30)15-6-9-36-13-15)35-21(31)27-8-7-26(17(27)12-28(32)33)11-14-4-5-16(22)23-10-14/h4-6,9-10,12-13,20H,7-8,11H2,1-3H3/b17-12+ | AMXQMFOQHZVRGG-SFQUDFHCSA-N | CN(C)N(C)C(=O)C(OC(=O)N1CCN(CC2=CN=C(Cl)C=C2)\C1=C/[N](=O)=O)OC(=O)C1=CSC=C1 | C21H23ClN6O7S | null | null | (thiophene-3-carbonyloxy)(N,N',N'-trimethylhydrazinecarbonyl)methyl (2E)-3-[(6-chloropyridin-3-yl)methyl]-2-(nitromethylidene)imidazolidine-1-carboxylate | null | null | null |
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