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/C25H25N5O4/c1-15(23-28-19-9-8-17(24(31)32)12-21(19)29(23)2)22-26-18-10-11-30(13-20(18)27-22)25(33)34-14-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,26,27)(H,31,32) | ARFGYHOAHHPZKO-UHFFFAOYSA-N | CC(C1=NC2=C(N1)CN(CC2)C(=O)OCC3=CC=CC=C3)C4=NC5=C(N4C)C=C(C=C5)C(=O)O | C25H25N5O4 | CC(C1=NC2=C(N1)CN(CC2)C(=O)OCC3=CC=CC=C3)C4=NC5=C(N4C)C=C(C=C5)C(=O)O | 3-methyl-2-[1-(5-phenylmethoxycarbonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)ethyl]benzimidazole-5-carboxylic acid | 2-(1-{5-[(benzyloxy)carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}ethyl)-1-methyl-1H-1,3-benzodiazole-6-carboxylic acid | {"alternativeParents":["CHEMONTID:0000328","CHEMONTID:0002627","CHEMONTID:0000294","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001097","... | {"ca":1,"ep":1,"no":1,"us":3,"wo":1} | null |
InChI=1S/C46H69NO11/c1-8-21-53-47-39-31(6)54-38(24-37(39)51-7)56-41-27(2)13-12-16-33-26-52-43-40(48)30(5)22-36(46(33,43)50)44(49)55-35-23-34(18-17-28(41)3)57-45(25-35)20-19-29(4)42(58-45)32-14-10-9-11-15-32/h12-13,16-17,22,27,29,31-32,34-38,40-43,48,50H,8-11,14-15,18-21,23-26H2,1-7H3/b13-12+,28-17+,33-16+,47-39-/t27-,2... | ARFJTMGCFXRQIW-BNLCSHMHSA-N | [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@@]4([H])C[C@H](OC)\C(=N/OCCC)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(CC[C@H](C)[C@H](O5)C5CCCCC5)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O | C46H69NO11 | null | null | (1'R,2R,4'S,5S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-cyclohexyl-21',24'-dihydroxy-12'-{[(2R,4S,5Z,6S)-4-methoxy-6-methyl-5-(propoxyimino)oxan-2-yl]oxy}-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one | null | null | null |
InChI=1S/C26H30N10O2/c1-33(2)26-31-24(36(32-26)19-10-11-21-20(14-19)23(27)29-16-28-21)25(38)30-17-6-8-18(9-7-17)34(3)22(37)15-35-12-4-5-13-35/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,30,38)(H2,27,28,29) | ARFKOJRJFVGCKT-UHFFFAOYSA-N | CN(C)C1=NN(C(=N1)C(=O)NC1=CC=C(C=C1)N(C)C(=O)CN1CCCC1)C1=CC2=C(C=C1)N=CN=C2N | C26H30N10O2 | null | null | 1-(4-aminoquinazolin-6-yl)-3-(dimethylamino)-N-{4-[N-methyl-2-(pyrrolidin-1-yl)acetamido]phenyl}-1H-1,2,4-triazole-5-carboxamide | null | null | null |
InChI=1S/C20H13F2N3O2/c1-2-7-27-20(26)9-16(14-4-6-19(22)25-12-14)17(11-24)13-3-5-18(21)15(8-13)10-23/h1,3-6,8,12,16-17H,7,9H2/t16-,17-/m0/s1 | ARFMVECCWLISKL-RXQGYGPJSA-N | FC1=NC=C(C=C1)[C@H](CC(=O)OCC#C)[C@@H](C#N)C1=CC(C#N)=C(F)C=C1 | C20H13F2N3O2 | null | null | prop-2-yn-1-yl (3R,4R)-4-cyano-4-(3-cyano-4-fluorophenyl)-3-(6-fluoropyridin-3-yl)butanoate | null | null | null |
InChI=1S/C27H27N5.ClH/c1-19-5-9-22(10-6-19)27-24(21-11-7-20(17-28)8-12-21)16-26-25(13-14-30-32(26)27)31-15-3-4-23(18-31)29-2;/h5-14,16,23,29H,3-4,15,18H2,1-2H3;1H | ARFNMZKJAUKDSX-UHFFFAOYSA-N | CC1=CC=C(C=C1)C2=C(C=C3N2N=CC=C3N4CCCC(C4)NC)C5=CC=C(C=C5)C#N.Cl | C27H28ClN5 | CC1=CC=C(C=C1)C2=C(C=C3N2N=CC=C3N4CCCC(C4)NC)C5=CC=C(C=C5)C#N.Cl | 4-[4-[3-(methylamino)piperidin-1-yl]-7-(4-methylphenyl)pyrrolo[1,2-b]pyridazin-6-yl]benzonitrile;hydrochloride | 4-{4-[3-(methylamino)piperidin-1-yl]-7-(4-methylphenyl)pyrrolo[1,2-b]pyridazin-6-yl}benzonitrile hydrochloride | null | null | null |
InChI=1S/C21H18N4O4S/c26-19(25-14-6-7-17-18(10-14)29-13-28-17)12-30-21-16(5-3-9-23-21)20(27)24-11-15-4-1-2-8-22-15/h1-10H,11-13H2,(H,24,27)(H,25,26) | ARFPXFQJTFTGQL-UHFFFAOYSA-N | O=C(CSC1=C(C=CC=N1)C(=O)NCC1=CC=CC=N1)NC1=CC=C2OCOC2=C1 | C21H18N4O4S | O=C(CSC1=C(C=CC=N1)C(=O)NCC1=CC=CC=N1)NC1=CC=C2OCOC2=C1 | 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide | 2-({[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)-N-[(pyridin-2-yl)methyl]pyridine-3-carboxamide | {"alternativeParents":["CHEMONTID:0002253","CHEMONTID:0003282","CHEMONTID:0003863","CHEMONTID:0004020","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183... | null | null |
InChI=1S/C15H16ClF3N4O5S/c1-22-13(25)8(7-20-22)11(24)10-14(26)23(4-3-5-29(2,27)28)9(12(16)21-10)6-15(17,18)19/h7,25H,3-6H2,1-2H3 | ARFRAUAEXAGDBA-UHFFFAOYSA-N | CN1N=CC(C(=O)C2=NC(Cl)=C(CC(F)(F)F)N(CCC[S](C)(=O)=O)C2=O)=C1O | C15H16ClF3N4O5S | null | null | 5-chloro-3-(5-hydroxy-1-methyl-1H-pyrazole-4-carbonyl)-1-(3-methanesulfonylpropyl)-6-(2,2,2-trifluoroethyl)-1,2-dihydropyrazin-2-one | null | null | null |
InChI=1S/C15H21N3O2/c1-4-13(19)20-15-9(2)12(7-8-17-16)18-14(10(15)3)11-5-6-11/h8,11H,4-7,16H2,1-3H3 | ARFRIVNBVMADNT-UHFFFAOYSA-N | CCC(=O)OC1=C(C)C(CC=NN)=NC(C2CC2)=C1C | C15H21N3O2 | null | null | 2-cyclopropyl-6-(2-hydrazinylideneethyl)-3,5-dimethylpyridin-4-yl propanoate | null | null | null |
InChI=1S/2C25H21N2.C13H23O2.Ir/c2*1-14(2)18-8-7-17-9-11-27-25-20-13-15(3)12-16(4)21(20)24-19(6-5-10-26-24)23(18)22(17)25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2*5-12,14H,1-4H3;9-11H,5-8H2,1-4H3;/q3*-1;+3 | ARGBVNOJXVQARD-UHFFFAOYSA-N | CCC(CC)C1=[O][Ir+3]234([O]=C([CH-]1)C(CC)CC)[C-]1=C(C)C=C(C)C5=C1C1=C6C(C=CC(C(C)C)=C6C6=CC=CN=C56)=CC=[N]21.CC(C)C1=C2C5=CC=CN=C5C5=C(C6=C2C(C=C1)=CC=[N]36)[C-]4=C(C)C=C5C | C63H65IrN4O2 | null | null | null | null | null | null |
InChI=1S/C15H15BrClN3O2/c1-2-6-20-15(22)13(12(16)9-19-20)14(21)18-8-10-4-3-5-11(17)7-10/h3-5,7,9H,2,6,8H2,1H3,(H,18,21) | ARGCHWUZOIUPDX-UHFFFAOYSA-N | CCCN1N=CC(Br)=C(C(=O)NCC2=CC(Cl)=CC=C2)C1=O | C15H15BrClN3O2 | null | null | 5-bromo-N-[(3-chlorophenyl)methyl]-3-oxo-2-propyl-2,3-dihydropyridazine-4-carboxamide | null | null | null |
InChI=1S/C21H17F5N4O/c1-12(31)29-6-5-19-16(10-29)20(13-3-2-4-14(7-13)21(24,25)26)28-30(19)11-18-17(23)8-15(22)9-27-18/h2-4,7-9H,5-6,10-11H2,1H3 | ARGDKGARXTZBIT-UHFFFAOYSA-N | CC(=O)N1CCC2=C(C1)C(=NN2CC3=C(C=C(C=N3)F)F)C4=CC(=CC=C4)C(F)(F)F | C21H17F5N4O | CC(=O)N1CCC2=C(C1)C(=NN2CC3=C(C=C(C=N3)F)F)C4=CC(=CC=C4)C(F)(F)F | 1-[1-[(3,5-difluoro-2-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone | 1-{1-[(3,5-difluoropyridin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one | {"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0003971","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0003922","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"CHEMONTID:0002019","... | {"wo":1} | null |
InChI=1S/C27H33F3N4O/c1-19(2)16-21(20-8-10-22(11-9-20)27(28,29)30)17-31-26(35)24-6-5-7-25-32-23(18-34(24)25)12-15-33-13-3-4-14-33/h5-11,18-19,21H,3-4,12-17H2,1-2H3,(H,31,35) | ARGFDZJBOOMLLX-UHFFFAOYSA-N | CC(C)CC(CNC(=O)C1=CC=CC2=NC(CCN3CCCC3)=CN12)C1=CC=C(C=C1)C(F)(F)F | C27H33F3N4O | CC(C)CC(CNC(=O)C1=CC=CC2=NC(=CN21)CCN3CCCC3)C4=CC=C(C=C4)C(F)(F)F | N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]-2-(2-pyrrolidin-1-ylethyl)imidazo[1,2-a]pyridine-5-carboxamide | N-{4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl}-2-[2-(pyrrolidin-1-yl)ethyl]imidazo[1,2-a]pyridine-5-carboxamide | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0000051","CHEMONTID:0004396","CHEMONTID:0000328","CHEMONTID:0001326","CHEMONTID:0004817","CHEMONTID:0003899","CHEMONTID:0002311","CHEMONTID:0003449","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0001663","CHEMONTID:000... | {"ep":2,"us":1} | null |
InChI=1S/C21H17NO4/c23-19(20(24)22-18-12-10-17(11-13-18)21(25)26)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13,20,22,24H,(H,25,26) | ARGGLADFWFONSU-UHFFFAOYSA-N | C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C(NC3=CC=C(C=C3)C(=O)O)O | C21H17NO4 | C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C(NC3=CC=C(C=C3)C(=O)O)O | 4-[[1-hydroxy-2-oxo-2-(4-phenylphenyl)ethyl]amino]benzoic acid | 4-[(2-{[1,1'-biphenyl]-4-yl}-1-hydroxy-2-oxoethyl)amino]benzoic acid | {"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0002565","CHEMONTID:0003924","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0002912","CHEMONTID:0001205","CHEMONTID:0002460","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004298","intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670",... | {"us":1} | null |
InChI=1S/C46H82N18O16S/c1-22(2)35(43(78)62-28(12-16-33(67)68)41(76)63-30(44(79)80)7-3-4-18-47)64-42(77)29(13-17-34(69)70)61-40(75)27(11-15-32(50)66)60-38(73)25(9-6-20-56-46(53)54)58-39(74)26(10-14-31(49)65)59-37(72)24(8-5-19-55-45(51)52)57-36(71)23(48)21-81/h22-30,35,81H,3-21,47-48H2,1-2H3,(H2,49,65)(H2,50,66)(H,57,71)... | ARGHNYVTZKFKMM-SZBANIFTSA-N | CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O | C46H82N18O16S | null | null | (2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-4-carboxybutanamido]-3-methylbutanamido]-4-carboxybutanamido]hexanoic acid | null | null | null |
InChI=1S/C22H20F3N7O6/c1-4-13-10-14(30-12-26-19(36-3)20(30)32(34)35)8-9-17(13)37-11-15-16(31-21(33)29(2)27-28-31)6-5-7-18(15)38-22(23,24)25/h5-10,12H,4,11H2,1-3H3 | ARGIXMZKDPSKIO-UHFFFAOYSA-N | CCC1=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=CC(=C1)N1C=NC(OC)=C1[N](=O)=O | C22H20F3N7O6 | null | null | 1-(2-{[2-ethyl-4-(4-methoxy-5-nitro-1H-imidazol-1-yl)phenoxy]methyl}-3-(trifluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C20H27N5O/c1-14-11-22-24(2)19(14)13-25-10-4-3-5-18(25)20(26)23-16-8-9-17(21-12-16)15-6-7-15/h8-9,11-12,15,18H,3-7,10,13H2,1-2H3,(H,23,26)/t18-/m1/s1 | ARGJIRRUZISGLR-GOSISDBHSA-N | CN1N=CC(C)=C1CN1CCCC[C@@H]1C(=O)NC1=CN=C(C=C1)C1CC1 | C20H27N5O | CN1N=CC(C)=C1CN1CCCCC1C(=O)NC1=CN=C(C=C1)C1CC1 | null | (2R)-N-(6-cyclopropylpyridin-3-yl)-1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]piperidine-2-carboxamide | null | null | null |
InChI=1S/C26H28O4/c1-15(2)17-10-11-26(3)14-18(17)23-22(30-26)13-21(28-4)24-19(27)12-20(29-25(23)24)16-8-6-5-7-9-16/h5-9,13,18,20H,10-12,14H2,1-4H3 | ARGKESMSAZRRPK-UHFFFAOYSA-N | COC1=CC2=C(C3CC(C)(CCC3=C(C)C)O2)C2=C1C(=O)CC(O2)C1=CC=CC=C1 | C26H28O4 | null | null | 9-methoxy-13-methyl-5-phenyl-16-(propan-2-ylidene)-4,12-dioxatetracyclo[11.3.1.0²,¹¹.0³,⁸]heptadeca-2(11),3(8),9-trien-7-one | null | null | null |
InChI=1S/C11H11BrN2/c1-14-7-6-13-11(14)10-4-2-9(8-12)3-5-10/h2-7H,8H2,1H3 | ARGMBRVOXQOUOG-UHFFFAOYSA-N | CN1C=CN=C1C2=CC=C(C=C2)CBr | C11H11BrN2 | CN1C=CN=C1C2=CC=C(C=C2)CBr | 2-[4-(bromomethyl)phenyl]-1-methylimidazole | 2-[4-(bromomethyl)phenyl]-1-methyl-1H-imidazole | null | null | null |
InChI=1S/C18H26N4O/c1-19-9-10-21(2)12-15-13-22(3)20-18(15)14-5-4-6-17(11-14)23-16-7-8-16/h4-6,11,13,16,19H,7-10,12H2,1-3H3 | ARGMCHNXTLWFHM-UHFFFAOYSA-N | CNCCN(C)CC1=CN(C)N=C1C1=CC(OC2CC2)=CC=C1 | C18H26N4O | null | null | {[3-(3-cyclopropoxyphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[2-(methylamino)ethyl]amine | null | null | null |
InChI=1S/C27H26FN5O3/c1-17-7-4-5-8-21(17)26(29-36-20-12-13-20)19-11-14-25(18(2)15-19)35-16-22-23(28)9-6-10-24(22)33-27(34)32(3)30-31-33/h4-11,14-15,20H,12-13,16H2,1-3H3 | ARGMLJJKTDDSSL-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=C2)C(=NOC2CC2)C2=C(C)C=CC=C2)C(F)=CC=C1 | C27H26FN5O3 | null | null | 1-[2-({4-[(cyclopropoxyimino)(2-methylphenyl)methyl]-2-methylphenoxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C18H24ClN3O2S/c1-3-16(13-9-11-15(19)12-10-13)25(23,24)18-21-20-17(22(18)2)14-7-5-4-6-8-14/h9-12,14,16H,3-8H2,1-2H3 | ARGNRCWJKCOXNF-UHFFFAOYSA-N | CCC(C1=CC=C(Cl)C=C1)[S](=O)(=O)C1=NN=C(C2CCCCC2)N1C | C18H24ClN3O2S | null | null | 3-[1-(4-chlorophenyl)propanesulfonyl]-5-cyclohexyl-4-methyl-4H-1,2,4-triazole | null | null | null |
InChI=1S/C17H23N5O2S/c1-11-21-15-9-20-17-14(7-8-19-17)16(15)22(11)13-5-3-12(4-6-13)10-25(23,24)18-2/h7-9,12-13,18H,3-6,10H2,1-2H3,(H,19,20)/t12-,13- | ARGVWMNIQPEBQU-JOCQHMNTSA-N | CN[S](=O)(=O)C[C@H]1CC[C@@H](CC1)N1C(C)=NC2=CNC3=NC=CC3=C12 | C17H23N5O2S | null | null | N-methyl-1-[(1r,4r)-4-{4-methyl-3,5,8,10-tetraazatricyclo[7.3.0.0²,⁶]dodeca-1,4,6,9,11-pentaen-3-yl}cyclohexyl]methanesulfonamide | null | {"wo":1} | null |
InChI=1S/C15H20O5S/c1-11(16)18-10-15-14(19-12(2)20-15)8-9-21(17)13-6-4-3-5-7-13/h3-7,12,14-15H,8-10H2,1-2H3/t12-,14-,15+,21+/m0/s1 | ARGXCYYKPFGXHN-HWXRSXNUSA-N | C[C@H]1O[C@@H](CC[S@@](=O)C2=CC=CC=C2)[C@@H](COC(C)=O)O1 | C15H20O5S | CC1OC(CCS(=O)C2=CC=CC=C2)C(COC(C)=O)O1 | null | [(2S,4R,5S)-5-{2-[(R)-benzenesulfinyl]ethyl}-2-methyl-1,3-dioxolan-4-yl]methyl acetate | null | null | null |
InChI=1S/C14H9F5N6O/c1-6-22-12(25-24-6)10-8(2-3-9(23-10)14(17,18)19)26-13-20-4-7(5-21-13)11(15)16/h2-5,11-12H,1H3 | ARHDNDAJBQFOSC-UHFFFAOYSA-N | CC1=NC(N=N1)C1=C(OC2=NC=C(C=N2)C(F)F)C=CC(=N1)C(F)(F)F | C14H9F5N6O | CC1=NC(N=N1)C1=C(OC2=NC=C(C=N2)C(F)F)C=CC(=N1)C(F)(F)F | null | 5-(difluoromethyl)-2-{[2-(5-methyl-3H-1,2,4-triazol-3-yl)-6-(trifluoromethyl)pyridin-3-yl]oxy}pyrimidine | null | null | null |
InChI=1S/C20H23FN4O4/c1-20(2,25-9-7-14(26)8-10-25)19-23-15(16(27)18(29)24-19)17(28)22-11-12-3-5-13(21)6-4-12/h3-6,27H,7-11H2,1-2H3,(H,22,28)(H,23,24,29) | ARHHKXHSEIVVOJ-UHFFFAOYSA-N | CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCC2=CC=C(C=C2)F)N3CCC(=O)CC3 | C20H23FN4O4 | CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCC2=CC=C(C=C2)F)N3CCC(=O)CC3 | N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-[2-(4-oxopiperidin-1-yl)propan-2-yl]-1H-pyrimidine-4-carboxamide | N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-[2-(4-oxopiperidin-1-yl)propan-2-yl]-3,6-dihydropyrimidine-4-carboxamide | null | {"jp":2,"wo":1,"ep":2,"ca":1,"us":3} | null |
InChI=1S/C19H14N2O3/c1-12-7-9-14(10-8-12)18-17-16(22)11-15(13-5-3-2-4-6-13)21(23)19(17)24-20-18/h2-11,23H,1H3 | ARHKENSDEVFHAK-UHFFFAOYSA-N | CC1=CC=C(C=C1)C2=NOC3=C2C(=O)C=C(N3O)C4=CC=CC=C4 | C19H14N2O3 | CC1=CC=C(C=C1)C2=NOC3=C2C(=O)C=C(N3O)C4=CC=CC=C4 | 7-hydroxy-3-(4-methylphenyl)-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-one | 7-hydroxy-3-(4-methylphenyl)-6-phenyl-4H,7H-[1,2]oxazolo[5,4-b]pyridin-4-one | null | null | null |
InChI=1S/C20H23ClN4/c1-25-12-20(15-6-7-15,10-2-3-14-4-5-14)17-11-16(21)8-9-18(17)24-19(25)23-13-22/h2-3,8-9,11,14-15H,4-7,10,12H2,1H3,(H,23,24)/t20-/m1/s1 | ARHPJOUUBICXEO-HXUWFJFHSA-N | CN1C[C@](CC=CC2CC2)(C2CC2)C2=CC(Cl)=CC=C2N=C1NC#N | C20H23ClN4 | CN1CC(CC=CC2CC2)(C2CC2)C2=CC(Cl)=CC=C2N=C1NC#N | null | {[(5R)-7-chloro-5-cyclopropyl-5-(3-cyclopropylprop-2-en-1-yl)-3-methyl-4,5-dihydro-3H-1,3-benzodiazepin-2-yl]amino}formonitrile | null | null | null |
InChI=1S/C26H25ClFN5O4/c1-36-16-8-17(9-16)37-24-5-2-13(12-29-24)18-10-20(28)21(11-19(18)27)30-26(35)33-15-3-4-22(33)25-14(6-15)7-23(34)31-32-25/h2,5,7,10-12,15-17,22H,3-4,6,8-9H2,1H3,(H,30,35)(H,31,34)/t15-,16-,17-,22+/m0/s1 | ARHQSDPFDALHOC-ACTFIFLWSA-N | [H][C@@]12CC[C@@]([H])(N1C(=O)NC1=C(F)C=C(C(Cl)=C1)C1=CN=C(O[C@H]3C[C@@H](C3)OC)C=C1)C1=NNC(=O)C=C1C2 | C26H25ClFN5O4 | [H]C12CCC([H])(N1C(=O)NC1=C(F)C=C(C(Cl)=C1)C1=CN=C(OC3CC(C3)OC)C=C1)C1=NNC(=O)C=C1C2 | null | (1R,9S)-N-(5-chloro-2-fluoro-4-{6-[(1r,3r)-3-methoxycyclobutoxy]pyridin-3-yl}phenyl)-5-oxo-3,4,12-triazatricyclo[7.2.1.0²,⁷]dodeca-2,6-diene-12-carboxamide | null | null | null |
InChI=1S/C25H20N4O4/c1-2-33-24(30)21-22(16-9-4-3-5-10-16)27-25-26-19-13-6-7-14-20(19)28(25)23(21)17-11-8-12-18(15-17)29(31)32/h3-15,23H,2H2,1H3,(H,26,27) | ARIAXHBCZMRCHI-UHFFFAOYSA-N | CCOC(=O)C1=C(NC2=NC3=CC=CC=C3N2C1C4=CC(=CC=C4)[N+](=O)[O-])C5=CC=CC=C5 | C25H20N4O4 | CCOC(=O)C1=C(NC2=NC3=CC=CC=C3N2C1C4=CC(=CC=C4)[N+](=O)[O-])C5=CC=CC=C5 | ethyl 4-(3-nitrophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate | ethyl 13-(3-nitrophenyl)-11-phenyl-1,8,10-triazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,9,11-pentaene-12-carboxylate | {"alternativeParents":["CHEMONTID:0000294","CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0002202","CHEMONTID:0003626","CHEMONTID:0002452","CHEMONTID:0000347","CHEMONTID:0000375","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0001508","CHEMONTID:0001137","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:000415... | null | null |
InChI=1S/C33H34ClF3N2O5/c1-3-5-13-39(25-10-9-23(35)30(34)31(25)37)28(40)18-38-17-22(20-7-6-19-12-14-44-27(19)16-20)29(33(41)42)32(38)21-8-11-26(43-4-2)24(36)15-21/h6-11,15-16,22,29,32H,3-5,12-14,17-18H2,1-2H3,(H,41,42)/t22-,29-,32+/m1/s1 | ARIFSDABZSLMNC-DEVXKSAMSA-N | CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC(F)=C(OCC)C=C1)C(O)=O)C1=CC=C2CCOC2=C1)C1=C(F)C(Cl)=C(F)C=C1 | C33H34ClF3N2O5 | CCCCN(C(=O)CN1CC(C(C1C1=CC(F)=C(OCC)C=C1)C(O)=O)C1=CC=C2CCOC2=C1)C1=C(F)C(Cl)=C(F)C=C1 | null | (2R,3R,4S)-1-{[butyl(3-chloro-2,4-difluorophenyl)carbamoyl]methyl}-4-(2,3-dihydro-1-benzofuran-6-yl)-2-(4-ethoxy-3-fluorophenyl)pyrrolidine-3-carboxylic acid | null | null | null |
InChI=1S/C8H14NO.2C4H11N.HI.Ni/c1-5-9(6-2)8(10)7(3)4;2*1-3-5-4-2;;/h3-6H2,1-2H3;2*5H,3-4H2,1-2H3;1H;/q-1;;;;+2/p-1 | ARIHYCRSCKMUIA-UHFFFAOYSA-M | [I-].CCN(CC)C(=O)[C]12=[CH2][Ni++]1([CH2-]2)([NH](CC)CC)[NH](CC)CC | C16H36IN3NiO | null | null | null | null | null | null |
InChI=1S/C20H21N3O/c1-4-15-9-11-16(12-10-15)13(2)22-23-20(24)19-14(3)21-18-8-6-5-7-17(18)19/h5-12,21H,4H2,1-3H3,(H,23,24)/b22-13+ | ARINKVXLLFMJSA-LPYMAVHISA-N | CCC1=CC=C(C=C1)C(\C)=N\NC(=O)C1=C(C)NC2=CC=CC=C12 | C20H21N3O | null | null | N'-[(1E)-1-(4-ethylphenyl)ethylidene]-2-methyl-1H-indole-3-carbohydrazide | null | null | null |
InChI=1S/C15H10F3N3O3S/c1-24-14(23)11-9-6-25-12(19)10(9)13(22)21(20-11)8-4-2-3-7(5-8)15(16,17)18/h2-6H,19H2,1H3 | ARINVEVDEATLQV-UHFFFAOYSA-N | COC(=O)C1=NN(C2=CC(=CC=C2)C(F)(F)F)C(=O)C2=C(N)SC=C12 | C15H10F3N3O3S | COC(=O)C1=NN(C(=O)C2=C(SC=C21)N)C3=CC=CC(=C3)C(F)(F)F | methyl 5-amino-4-oxo-3-[3-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate | methyl 5-amino-4-oxo-3-[3-(trifluoromethyl)phenyl]-3H,4H-thieno[3,4-d]pyridazine-1-carboxylate | {"alternativeParents":["CHEMONTID:0003354","CHEMONTID:0000208","CHEMONTID:0004004","CHEMONTID:0003890","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000102... | null | null |
InChI=1S/2CH2O3.2Li.Tm/c2*2-1(3)4;;;/h2*(H2,2,3,4);;; | ARIUOZLGCWBICC-UHFFFAOYSA-N | OC(O)=O.OC(O)=O.[Tm].[Li].[Li] | C2H4Li2O6Tm | null | null | bis(carbonic acid) dilithium thulium | null | null | null |
InChI=1S/C22H24FN3O2/c1-4-15(2)5-6-17-7-8-20(21(23)9-17)22(26-28-19-12-27-13-19)16(3)18-10-24-14-25-11-18/h7-11,14-16,19H,4,12-13H2,1-3H3 | ARIVPGYBGXQKBJ-UHFFFAOYSA-N | CCC(C)C#CC1=CC(F)=C(C=C1)C(=NOC1COC1)C(C)C1=CN=CN=C1 | C22H24FN3O2 | null | null | {1-[2-fluoro-4-(3-methylpent-1-yn-1-yl)phenyl]-2-(pyrimidin-5-yl)propylidene}(oxetan-3-yloxy)amine | null | null | null |
InChI=1S/C11H7BrN.2C6H15P.2Br.Ru/c12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;2*1-4-7(5-2)6-3;;;/h1-4,6-8H;2*4-6H2,1-3H3;;;/q-1;;;2*-1;+3 | ARIVXQYVPUENFU-UHFFFAOYSA-N | CC[P](CC)(CC)[Ru+3]1([Br-])([Br-])([C-]2=CC(Br)=CC=C2C2=CC=CC=[N]12)[P](CC)(CC)CC |c:13,15,20,t:10,18,22,(1.13,5.27,;2.14,4.69,;3.16,5.27,;3.16,6.45,;2.14,7.04,;1.84,6.04,;.82,5.45,;4,3.08,;1.83,3.96,;6.25,3.77,;5.34,2.31,;6.67,3.08,;8.01,2.31,;9.03,2.9,;8.01,.77,;6.67,,;5.34,.77,;2.67,.77,;1.33,,;,.77,;,2.31,;1.33,3.0... | C23H37Br3NP2Ru | null | null | null | null | null | null |
InChI=1S/C13H13BN2O2/c1-10-7-8-11(14(17)18)9-13(10)16-15-12-5-3-2-4-6-12/h2-9,17-18H,1H3/b16-15+ | ARJBAZSTRJUUIE-FOCLMDBBSA-N | CC1=CC=C(C=C1\N=N\C1=CC=CC=C1)B(O)O | C13H13BN2O2 | null | null | {4-methyl-3-[(E)-2-phenyldiazen-1-yl]phenyl}boronic acid | null | null | null |
InChI=1S/C24H25FN8O2/c1-26-20-11-15-7-5-6-8-16(15)12-21(20)33-23(28-29-30-33)24(35)27-19-10-9-17(13-18(19)25)32(4)22(34)14-31(2)3/h5-13,26H,14H2,1-4H3,(H,27,35) | ARJIWNMWHVNBEF-UHFFFAOYSA-N | CNC1=CC2=C(C=CC=C2)C=C1N1N=NN=C1C(=O)NC1=C(F)C=C(C=C1)N(C)C(=O)CN(C)C | C24H25FN8O2 | null | null | N-{4-[2-(dimethylamino)-N-methylacetamido]-2-fluorophenyl}-1-[3-(methylamino)naphthalen-2-yl]-1H-1,2,3,4-tetrazole-5-carboxamide | null | null | null |
InChI=1S/C23H23N5O2S/c29-23(25-18-4-2-1-3-5-18)28-12-8-17(9-13-28)22-26-20(15-31-22)19-14-21(30-27-19)16-6-10-24-11-7-16/h1-7,10-11,15,17,21H,8-9,12-14H2,(H,25,29) | ARJNJRUYRRZGRG-UHFFFAOYSA-N | O=C(NC1=CC=CC=C1)N1CCC(CC1)C1=NC(=CS1)C1=NOC(C1)C1=CC=NC=C1 | C23H23N5O2S | null | null | N-phenyl-4-{4-[5-(pyridin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidine-1-carboxamide | null | null | null |
InChI=1S/C65H118N32O10/c1-2-3-4-5-6-7-8-27-50(99)90-48(35-38-36-88-40-19-10-9-18-39(38)40)58(107)97-47(26-17-34-87-65(79)80)57(106)96-46(25-16-33-86-64(77)78)56(105)95-45(24-15-32-85-63(75)76)55(104)94-44(23-14-31-84-62(73)74)54(103)93-43(22-13-30-83-61(71)72)53(102)92-42(21-12-29-82-60(69)70)52(101)91-41(20-11-28-81-5... | ARJNTNWANRWGHP-ZEOVOZKTSA-N | CCCCCCCCCC(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(N)=O | C65H118N32O10 | null | null | N-[(1R)-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-[(carbamoylmethyl)carbamoyl]butyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]carbamo... | null | null | null |
InChI=1S/C17H20N2O3S/c1-23(20,21)17-8-4-15(5-9-17)18-14-2-6-16(7-3-14)19-10-12-22-13-11-19/h2-9,18H,10-13H2,1H3 | ARJSWSDEZAPSNZ-UHFFFAOYSA-N | CS(=O)(=O)C1=CC=C(C=C1)NC2=CC=C(C=C2)N3CCOCC3 | C17H20N2O3S | CS(=O)(=O)C1=CC=C(C=C1)NC2=CC=C(C=C2)N3CCOCC3 | N-(4-methylsulfonylphenyl)-4-morpholin-4-ylaniline | N-(4-methanesulfonylphenyl)-4-(morpholin-4-yl)aniline | null | null | null |
InChI=1S/C56H35NO2S/c1-3-13-36(14-4-1)37-23-28-42(29-24-37)57(41-15-5-2-6-16-41)43-30-25-38(26-31-43)49-33-40(34-50-46-19-11-12-22-53(46)60-56(49)50)39-27-32-51-52(35-39)59-55-48-21-10-8-18-45(48)44-17-7-9-20-47(44)54(55)58-51/h1-35H | ARJTXHHJYQVBIA-UHFFFAOYSA-N | O1C2=CC=C(C=C2OC2=C3C=CC=CC3=C3C=CC=CC3=C12)C1=CC(=C2SC3=CC=CC=C3C2=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1 | C56H35NO2S | null | null | N-[4-(4-{15,22-dioxapentacyclo[12.8.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]docosa-1,3,5,7,9,11,13,16,18,20-decaen-18-yl}-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl)phenyl]-N-phenyl-[1,1'-biphenyl]-4-amine | null | null | null |
InChI=1S/C21H38N6O7S/c1-6-10(2)16(23)20(32)27-14(9-15(22)28)19(31)24-11(3)17(29)26-13(7-8-35-5)18(30)25-12(4)21(33)34/h10-14,16H,6-9,23H2,1-5H3,(H2,22,28)(H,24,31)(H,25,30)(H,26,29)(H,27,32)(H,33,34)/t10-,11-,12-,13-,14-,16-/m0/s1 | ARJVGWYNWCKWMY-NMKONOMSSA-N | [H]N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(O)=O | C21H38N6O7S | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-carbamoylpropanamido]propanamido]-4-(methylsulfanyl)butanamido]propanoic acid | null | null | null |
InChI=1S/C34H38FN3O6/c1-6-16-37(23-9-12-26(35)21(2)18-23)33(41)34(3,4)38-19-25(27-13-14-29-28(36-27)15-17-43-29)30(32(39)40)31(38)22-7-10-24(11-8-22)44-20-42-5/h7-15,17-18,25,30-31H,6,16,19-20H2,1-5H3,(H,39,40)/t25-,30-,31+/m1/s1 | ARJVRIFAYZQGHL-NSQROVRMSA-N | CCCN(C(=O)C(C)(C)N1C[C@@H]([C@H]([C@@H]1C1=CC=C(OCOC)C=C1)C(O)=O)C1=CC=C2OC=CC2=N1)C1=CC(C)=C(F)C=C1 | C34H38FN3O6 | null | null | (2R,3R,4R)-1-{1-[(4-fluoro-3-methylphenyl)(propyl)carbamoyl]-1-methylethyl}-4-{furo[3,2-b]pyridin-5-yl}-2-[4-(methoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid | null | null | null |
InChI=1S/C24H28N4O3/c1-15-20(23(30)27(3)26-15)22(29)21-24(31)28(16(2)17-10-6-4-7-11-17)19(14-25-21)18-12-8-5-9-13-18/h4,6-7,10-11,14,16,18,30H,5,8-9,12-13H2,1-3H3 | ARJWXLXFXSZJGP-UHFFFAOYSA-N | CC(N1C(=CN=C(C(=O)C2=C(O)N(C)N=C2C)C1=O)C1CCCCC1)C1=CC=CC=C1 | C24H28N4O3 | null | null | 6-cyclohexyl-3-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-1-(1-phenylethyl)-1,2-dihydropyrazin-2-one | null | null | null |
InChI=1S/C159H232N40O38/c1-82(2)60-112(136(214)173-77-128(208)177-107(36-20-24-54-160)139(217)180-108(37-21-25-55-161)138(216)176-87(11)134(212)179-111(40-28-58-169-159(166)167)141(219)189-120(68-94-74-171-105-34-18-15-31-101(94)105)147(225)191-122(72-127(165)207)149(227)186-113(61-83(3)4)143(221)181-109(38-22-26-56-16... | ARKFJYMCCXENRB-RALCPLKESA-N | CC(C)C[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)... | C159H232N40O38 | null | null | (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-methylpentanamido]-3-hydroxybutanamido]-3-hydr... | null | null | null |
InChI=1S/C18H18O6.C13H18Cl2N2/c1-11-3-7-13(8-4-11)23-15(17(19)20)16(18(21)22)24-14-9-5-12(2)6-10-14;1-17(2)13-5-3-4-12(13)16-9-6-7-10(14)11(15)8-9/h3-10,15-16H,1-2H3,(H,19,20)(H,21,22);6-8,12-13,16H,3-5H2,1-2H3/t15-,16-;12-,13-/m11/s1 | ARKLWAHQRWTENM-PMDYOLMESA-N | CN(C)[C@@H]1CCC[C@H]1NC1=CC(Cl)=C(Cl)C=C1.CC1=CC=C(O[C@H]([C@@H](OC2=CC=C(C)C=C2)C(O)=O)C(O)=O)C=C1 | C31H36Cl2N2O6 | null | null | (1R,2R)-N2-(3,4-dichlorophenyl)-N1,N1-dimethylcyclopentane-1,2-diamine; (2R,3R)-2,3-bis(4-methylphenoxy)butanedioic acid | null | null | null |
InChI=1S/C16H18F2N4O4S2/c1-3-5-21-8-10(13(23)20-15(21)26-9-11(17)18)12-14(28(24,25)4-2)22-6-7-27-16(22)19-12/h6-8,11H,3-5,9H2,1-2H3 | ARKMQFFHJZUIIW-UHFFFAOYSA-N | CCCN1C=C(C2=C(N3C=CSC3=N2)[S](=O)(=O)CC)C(=O)N=C1OCC(F)F | C16H18F2N4O4S2 | null | null | 2-(2,2-difluoroethoxy)-5-[5-(ethanesulfonyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1-propyl-1,4-dihydropyrimidin-4-one | null | null | null |
InChI=1S/C21H16Cl4F3NO5/c1-29(20(31)21(26,27)28)13-4-2-12(3-5-13)19(30)34-9-8-33-18-15(22)10-14(11-16(18)23)32-7-6-17(24)25/h2-6,10-11H,7-9H2,1H3 | ARKWVSGVXVXSPA-UHFFFAOYSA-N | CN(C(=O)C(F)(F)F)C1=CC=C(C=C1)C(=O)OCCOC1=C(Cl)C=C(OCC=C(Cl)Cl)C=C1Cl | C21H16Cl4F3NO5 | null | null | 2-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}ethyl 4-(2,2,2-trifluoro-N-methylacetamido)benzoate | null | null | null |
InChI=1S/2C21H28BN6.Zn/c2*1-4-16(5-1)19-10-13-26(23-19)22(27-14-11-20(24-27)17-6-2-7-17)28-15-12-21(25-28)18-8-3-9-18;/h2*10-18,22H,1-9H2;/q2*-1;+2 | ARLHBJYYYLIVKB-UHFFFAOYSA-N | [H-][B+3]12[N-]3C=CC(C4CCC4)=[N]3[Zn++]34([N]5=C(C=C[N-]15)C1CCC1)([N]1=C(C=C[N-]21)C1CCC1)[N]1=C(C=C[N-]1[B+3]([H-])([N-]1C=CC(C2CCC2)=[N]31)[N-]1C=CC(C2CCC2)=[N]41)C1CCC1 |c:3,10,16,28,40,47,59,t:14,26,38,54,66,(10.01,17.27,;9.62,15.91,;8.53,13.51,;7.01,14.13,;5.96,12.87,;6.83,11.48,;6.26,9.92,;6.26,8.38,;4.72,8.38,;... | C42H56B2N12Zn | [H-][B+3]12[N-]3C=CC(C4CCC4)=[N]3[Zn++]34([N]5=C(C=C[N-]15)C1CCC1)([N]1=C(C=C[N-]21)C1CCC1)[N]1=C(C=C[N-]1[B+3]([H-])([N-]1C=CC(C2CCC2)=[N]31)[N-]1C=CC(C2CCC2)=[N]41)C1CCC1 | null | null | null | null | null |
InChI=1S/C16H15NO/c1-17(2)16(18)13-8-7-12-9-11-5-3-4-6-14(11)15(12)10-13/h3-8,10H,9H2,1-2H3 | ARLIEOJPXABWBJ-UHFFFAOYSA-N | CN(C)C(=O)C1=CC=C2CC3=CC=CC=C3C2=C1 | C16H15NO | null | null | N,N-dimethyl-9H-fluorene-3-carboxamide | null | null | null |
InChI=1S/C20H13Cl3F2N6O2/c1-30-20(32)31(29-28-30)16-4-2-3-11(19(24)25)13(16)8-33-17-7-15(26-9-27-17)12-5-10(21)6-14(22)18(12)23/h2-7,9,19H,8H2,1H3 | ARLIGHJGMRKNAU-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=NC=NC(=C2)C2=C(Cl)C(Cl)=CC(Cl)=C2)C(=CC=C1)C(F)F | C20H13Cl3F2N6O2 | null | null | 1-[3-(difluoromethyl)-2-({[6-(2,3,5-trichlorophenyl)pyrimidin-4-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C53H35N3/c1-5-18-36(19-6-1)37-32-34-41(35-33-37)52-54-51(40-24-11-4-12-25-40)55-53(56-52)46-29-16-13-26-42(46)43-30-17-31-47-49(43)44-27-14-15-28-45(44)50(47)48(38-20-7-2-8-21-38)39-22-9-3-10-23-39/h1-35H | ARLNZHPZPPWZJC-UHFFFAOYSA-N | C1=CC=C(C=C1)C(=C1C2=CC=CC=C2C2=C(C=CC=C12)C1=C(C=CC=C1)C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 | C53H35N3 | null | null | 2-{[1,1'-biphenyl]-4-yl}-4-{2-[9-(diphenylmethylidene)-9H-fluoren-4-yl]phenyl}-6-phenyl-1,3,5-triazine | null | null | null |
InChI=1S/C21H26Br2N2O5S/c1-13(2)20(25-31(4,27)28)21(26)24-11-14-6-8-18(19(10-14)29-3)30-12-15-5-7-16(22)17(23)9-15/h5-10,13,20,25H,11-12H2,1-4H3,(H,24,26) | ARLOEGREELIMMV-UHFFFAOYSA-N | COC1=C(OCC2=CC(Br)=C(Br)C=C2)C=CC(CNC(=O)C(N[S](C)(=O)=O)C(C)C)=C1 | C21H26Br2N2O5S | null | null | N-({4-[(3,4-dibromophenyl)methoxy]-3-methoxyphenyl}methyl)-2-methanesulfonamido-3-methylbutanamide | null | null | null |
InChI=1S/C18H14N4O/c1-12-7-9-14(10-8-12)17-16-11-15(13-5-3-2-4-6-13)19-18(23)22(16)21-20-17/h2-11H,1H3,(H,19,23) | ARLRMNLKYFTAFH-UHFFFAOYSA-N | CC1=CC=C(C=C1)C1=C2C=C(NC(=O)N2N=N1)C1=CC=CC=C1 | C18H14N4O | CC1=CC=C(C=C1)C1=C2C=C(NC(=O)N2N=N1)C1=CC=CC=C1 | null | 3-(4-methylphenyl)-5-phenyl-6H,7H-[1,2,3]triazolo[1,5-c]pyrimidin-7-one | null | null | null |
InChI=1S/C34H38NO2.HI/c1-6-36-19-20-37-18-17-35-31(29-11-7-9-26-10-8-12-32(35)34(26)29)16-15-28-21-25(5)30-22-27(23(2)3)14-13-24(4)33(28)30;/h7-16,21-23H,6,17-20H2,1-5H3;1H/q+1;/p-1 | ARLRNIZMMZPHQA-UHFFFAOYSA-M | [I-].CCOCCOCC[N+]1=C(C=CC2=CC(C)=C3C=C(C=CC(C)=C23)C(C)C)C2=C3C1=CC=CC3=CC=C2 | C34H38INO2 | null | null | 3-{2-[3,8-dimethyl-5-(propan-2-yl)azulen-1-yl]ethenyl}-2-[2-(2-ethoxyethoxy)ethyl]-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),2,4(12),5,7,9-hexaen-2-ium iodide | null | null | null |
InChI=1S/C30H29BrN6O3/c1-2-25(38)35-14-15-40-29-26-23(37(34-29)20-8-6-19(7-9-20)18-4-3-5-18)12-13-36(24(26)16-35)30(39)21-10-11-22(31)28-27(21)32-17-33-28/h2,6-11,17-18,24H,1,3-5,12-16H2,(H,32,33) | ARLRWQNYEXNYHD-UHFFFAOYSA-N | null | C30H29BrN6O3 | null | 1-[7-(7-bromo-3H-benzimidazole-4-carbonyl)-3-(4-cyclobutylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-10-yl]prop-2-en-1-one | 1-[7-(4-bromo-1H-1,3-benzodiazole-7-carbonyl)-3-(4-cyclobutylphenyl)-13-oxa-2,3,7,10-tetraazatricyclo[6.5.1.0⁴,¹⁴]tetradeca-1,4(14)-dien-10-yl]prop-2-en-1-one | null | null | null |
InChI=1S/C42H59N7O7Si/c1-26(2)21-33(40(55)56-41(5,6)7)44-37(52)28(4)48-24-34(46-47-48)42(8,9)45-36(51)23-29(25-57(10,11)30-17-13-12-14-18-30)43-35(50)22-27(3)49-38(53)31-19-15-16-20-32(31)39(49)54/h12-20,24,26-29,33H,21-23,25H2,1-11H3,(H,43,50)(H,44,52)(H,45,51)/t27-,28+,29-,33+/m1/s1 | ARLUVMFCWLWSOD-HKFRAXQBSA-N | CC(C)C[C@H](NC(=O)[C@H](C)N1C=C(N=N1)C(C)(C)NC(=O)C[C@H](C[Si](C)(C)C1=CC=CC=C1)NC(=O)C[C@@H](C)N1C(=O)C2=CC=CC=C2C1=O)C(=O)OC(C)(C)C | C42H59N7O7Si | CC(C)CC(NC(=O)C(C)N1C=C(N=N1)C(C)(C)NC(=O)CC(C[Si](C)(C)C1=CC=CC=C1)NC(=O)CC(C)N1C(=O)C2=CC=CC=C2C1=O)C(=O)OC(C)(C)C | null | tert-butyl (2S)-2-[(2S)-2-(4-{2-[(3R)-4-[dimethyl(phenyl)silyl]-3-[(3R)-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanamido]butanamido]propan-2-yl}-1H-1,2,3-triazol-1-yl)propanamido]-4-methylpentanoate | null | null | null |
InChI=1S/C3H4ClF5S/c1-3(4)2-10(5,6,7,8)9/h1-2H2 | ARLWUGKTLYFYFQ-UHFFFAOYSA-N | C=C(CS(F)(F)(F)(F)F)Cl | C3H4ClF5S | C=C(CS(F)(F)(F)(F)F)Cl | 2-chloroprop-2-enyl(pentafluoro)-lambda6-sulfane | (2-chloroprop-2-en-1-yl)pentafluoro-λ⁶-sulfane | {"alternativeParents":["CHEMONTID:0003905","CHEMONTID:0000004","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002863","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0002863","substituents":["Chloroalkene","Haloalkene","V... | null | null |
InChI=1S/C11H7N3O6/c15-9-7(10(16)13-11(17)12-9)3-1-2-6-4-5-8(20-6)14(18)19/h1-5H,(H2,12,13,15,16,17) | ARLZGCMAOWAQKG-UHFFFAOYSA-N | O=C1NC(=O)C(=CC=CC2=CC=C(O2)[N](=O)=O)C(=O)N1 | C11H7N3O6 | C1=C(OC(=C1)[N+](=O)[O-])C=CC=C2C(=O)NC(=O)NC2=O | 5-[3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione | 5-[3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]-1,3-diazinane-2,4,6-trione | {"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0000194","CHEMONTID:0002023","CHEMONTID:0002389","CHEMONTID:0003033","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0003940","CHEMONTID:0000278","CHEMONTID:0004557","CHEMONTID:0004150","CHEMONTID:000183... | null | null |
InChI=1S/C25H30N2O3/c1-26-14-4-11-25(24(26)28)12-15-27(16-13-25)17-19-7-9-20(10-8-19)23-18-29-21-5-2-3-6-22(21)30-23/h2-3,5-10,23H,4,11-18H2,1H3/t23-/m1/s1 | ARMBMCRWNLEMIB-HSZRJFAPSA-N | CN1CCCC2(CCN(CC3=CC=C(C=C3)[C@H]3COC4=CC=CC=C4O3)CC2)C1=O | C25H30N2O3 | CN1CCCC2(C1=O)CCN(CC2)CC3=CC=C(C=C3)C4COC5=CC=CC=C5O4 | 9-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-2-methyl-2,9-diazaspiro[5.5]undecan-1-one | 9-({4-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]phenyl}methyl)-2-methyl-2,9-diazaspiro[5.5]undecan-1-one | null | {"wo":1,"ep":1,"us":7} | null |
InChI=1S/C23H15ClN6O2/c1-3-16-5-4-6-20(30-23(31)29(2)27-28-30)18(16)14-32-21-12-11-19(26-22(21)24)17-9-7-15(13-25)8-10-17/h1,4-12H,14H2,2H3 | ARMBTZSEXZWMDB-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(Cl)N=C(C=C2)C2=CC=C(C=C2)C#N)C(=CC=C1)C#C | C23H15ClN6O2 | null | null | 4-(6-chloro-5-{[2-ethynyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}pyridin-2-yl)benzonitrile | null | null | null |
InChI=1S/C9H12N2OS/c10-7-3-6-13-8(7)9(12)11-4-1-2-5-11/h3,6H,1-2,4-5,10H2 | ARMDIYLOOJIHAF-UHFFFAOYSA-N | C1CCN(C1)C(=O)C2=C(C=CS2)N | C9H12N2OS | C1CCN(C1)C(=O)C2=C(C=CS2)N | (3-aminothiophen-2-yl)-pyrrolidin-1-ylmethanone | null | null | null | null |
InChI=1S/C27H31NO5/c1-4-31-12-13-32-25-14-19(2)27(20(3)15-25)22-7-5-6-21(16-22)17-28-23-8-10-24(11-9-23)33-18-26(29)30/h5-11,14-16,28H,4,12-13,17-18H2,1-3H3,(H,29,30) | ARMJLMHWFXEEQT-UHFFFAOYSA-N | CCOCCOC1=CC(=C(C(=C1)C)C2=CC=CC(=C2)CNC3=CC=C(C=C3)OCC(=O)O)C | C27H31NO5 | CCOCCOC1=CC(=C(C(=C1)C)C2=CC=CC(=C2)CNC3=CC=C(C=C3)OCC(=O)O)C | 2-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenoxy]acetic acid | 2-[4-({[4'-(2-ethoxyethoxy)-2',6'-dimethyl-[1,1'-biphenyl]-3-yl]methyl}amino)phenoxy]acetic acid | null | {"jp":1,"ep":1,"ca":1,"us":2} | null |
InChI=1S/C31H32ClF3N8O6S/c1-30(2,39-29(46)47-16-17-9-7-6-8-10-17)27(44)48-26(25(50)42(5)41(3)4)49-28(45)38-24-22(18-11-12-18)21(14-36)40-43(24)23-20(32)13-19(15-37-23)31(33,34)35/h6-10,13,15,18,26H,11-12,16H2,1-5H3,(H,38,45)(H,39,46) | ARMNXNYCALDBPL-UHFFFAOYSA-N | CN(C)N(C)C(=S)C(OC(=O)NC1=C(C2CC2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C#N)OC(=O)C(C)(C)NC(=O)OCC1=CC=CC=C1 | C31H32ClF3N8O6S | CN(C)N(C)C(=S)C(OC(=O)NC1=C(C2CC2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C#N)OC(=O)C(C)(C)NC(=O)OCC1=CC=CC=C1 | null | [({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyano-4-cyclopropyl-1H-pyrazol-5-yl}carbamoyl)oxy][(dimethylamino)(methyl)carbamothioyl]methyl 2-{[(benzyloxy)carbonyl]amino}-2-methylpropanoate | null | null | null |
InChI=1S/C22H17F6N7O3S/c1-3-5-13-6-4-7-15(35-20(36)33(2)31-32-35)14(13)12-38-18-10-11-34(30-18)16-8-9-17(21(23,24)25)29-19(16)39(37)22(26,27)28/h3-11H,12H2,1-2H3 | ARMOSHHEAOHMNH-UHFFFAOYSA-N | CC=CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C=C1)C1=C(N=C(C=C1)C(F)(F)F)[S](=O)C(F)(F)F | C22H17F6N7O3S | null | null | 1-methyl-4-[3-(prop-1-en-1-yl)-2-[({1-[2-trifluoromethanesulfinyl-6-(trifluoromethyl)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C23H19BrN6OS/c1-14-8-17(11-25)22(26-12-14)18-10-19(24)21(9-15(18)2)32-13-16-6-4-5-7-20(16)30-23(31)29(3)27-28-30/h4-10,12H,13H2,1-3H3 | ARMQDWUGMUUNMK-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(CSC2=C(Br)C=C(C(C)=C2)C2=C(C=C(C)C=N2)C#N)C=CC=C1 | C23H19BrN6OS | null | null | 2-[5-bromo-2-methyl-4-({[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)phenyl]-5-methylpyridine-3-carbonitrile | null | null | null |
InChI=1S/C20H21FN2O3S/c1-13-10-14-11-18(19(25)16-3-2-15(24)12-17(16)21)27-20(14)23(13)5-4-22-6-8-26-9-7-22/h2-3,10-12,24H,4-9H2,1H3 | ARMVBVPFMUPORA-UHFFFAOYSA-N | CC1=CC2=C(SC(=C2)C(=O)C2=C(F)C=C(O)C=C2)N1CCN1CCOCC1 | C20H21FN2O3S | CC1=CC2=C(N1CCN3CCOCC3)SC(=C2)C(=O)C4=C(C=C(C=C4)O)F | (2-fluoro-4-hydroxyphenyl)-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone | 3-fluoro-4-{5-methyl-6-[2-(morpholin-4-yl)ethyl]-6H-thieno[2,3-b]pyrrole-2-carbonyl}phenol | {"alternativeParents":["CHEMONTID:0003482","CHEMONTID:0000321","CHEMONTID:0002773","CHEMONTID:0001833","CHEMONTID:0002017","CHEMONTID:0001100","CHEMONTID:0004646","CHEMONTID:0000392","CHEMONTID:0001031","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0000436","CHEMONTID:0003888","CHEMONTID:0002239","CHEMONTID:000414... | {"us":1,"wo":1} | null |
InChI=1S/C21H23N3O3/c1-16-6-8-17(9-7-16)23-15-24(19-5-3-2-4-18(19)21(23)26)20(25)14-22-10-12-27-13-11-22/h2-9H,10-15H2,1H3 | ARMVEDJKGIBKOM-UHFFFAOYSA-N | CC1=CC=C(C=C1)N1CN(C(=O)CN2CCOCC2)C2=CC=CC=C2C1=O | C21H23N3O3 | CC1=CC=C(C=C1)N1CN(C(=O)CN2CCOCC2)C2=CC=CC=C2C1=O | 3-(4-methylphenyl)-1-(2-morpholin-4-ylacetyl)-2H-quinazolin-4-one | 3-(4-methylphenyl)-1-[2-(morpholin-4-yl)acetyl]-1,2,3,4-tetrahydroquinazolin-4-one | {"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0001091","CHEMONTID:0000392","CHEMONTID:0003890","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"... | null | null |
InChI=1S/C34H35N2.2C23H17N2.Ir/c1-21(2)33-18-9-10-19-34(33,22(3)4)30-23(5)16-17-26-29-25(24-12-7-6-8-13-24)14-11-15-27(29)32-35-20-28(33)36(32)31(26)30;2*1-15-6-5-7-16(2)23(15)17-10-11-19-20(14-17)18-8-3-4-9-21(18)25-22(19)12-13-24-25;/h6-8,11-14,16-17,20-22H,9-10,18-19H2,1-5H3;2*3-8,10-14H,1-2H3;/q3*-1;+3 | ARMXPIVOFGHNOF-UHFFFAOYSA-N | N12C3=C[N]4=C1C1=C(C(C5=CC=CC=C5)=CC=[C-]1[Ir+3]4145[C-]6=CC=CC7=C6N6C(C8=CC=C(C=C78)C7=C(C=CC=C7C)C)=CC=[N]16)C1=CC=C(C(C6(C3(CCCC6)C(C)C)C(C)C)=C21)C.N12C(C3=CC=C(C=C3C3=C1[C-]4=CC=C3)C1=C(C=CC=C1C)C)=CC=[N]52 | C80H69IrN6 | null | null | null | null | null | null |
InChI=1S/C22H17ClF3N7O2/c1-32-21(34)33(31-30-32)17-4-2-3-16(23)15(17)11-35-18-8-7-14(19(29-18)22(24,25)26)20-27-9-13(10-28-20)12-5-6-12/h2-4,7-10,12H,5-6,11H2,1H3 | ARNGPIJSQODZSH-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=CC=C(C3=NC=C(C=N3)C3CC3)C(=N2)C(F)(F)F)C(Cl)=CC=C1 | C22H17ClF3N7O2 | null | null | 1-[3-chloro-2-({[5-(5-cyclopropylpyrimidin-2-yl)-6-(trifluoromethyl)pyridin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C27H28F3N3O6/c1-16-13-19(9-10-22(16)39-26(2,3)25(35)36)38-12-11-31-24(34)20-14-32-23(33-21(20)15-37-4)17-5-7-18(8-6-17)27(28,29)30/h5-10,13-14H,11-12,15H2,1-4H3,(H,31,34)(H,35,36) | ARNOCMBAFQEEJJ-UHFFFAOYSA-N | CC1=C(C=CC(=C1)OCCNC(=O)C2=CN=C(N=C2COC)C3=CC=C(C=C3)C(F)(F)F)OC(C)(C)C(=O)O | C27H28F3N3O6 | CC1=C(C=CC(=C1)OCCNC(=O)C2=CN=C(N=C2COC)C3=CC=C(C=C3)C(F)(F)F)OC(C)(C)C(=O)O | 2-[4-[2-[[4-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]ethoxy]-2-methylphenoxy]-2-methylpropanoic acid | 2-[4-(2-{[4-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]formamido}ethoxy)-2-methylphenoxy]-2-methylpropanoic acid | {"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0001319","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001091","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:0001167","CHEMONTID:0001137","CHEMONTID:0000278","CHEMONTID:0001027","CHEMONTID:000151... | {"ca":1,"cn":1,"ep":1,"jp":1,"us":1,"wo":1} | null |
InChI=1S/C25H26F3N3O6S/c1-15-17(5-4-10-36-38(2,34)35)11-21(23(32)29-14-20-13-22(30-37-20)16-8-9-16)24(33)31(15)19-7-3-6-18(12-19)25(26,27)28/h3,6-7,11-13,16H,4-5,8-10,14H2,1-2H3,(H,29,32) | ARNQCAYOFZDTSW-UHFFFAOYSA-N | CC1=C(CCCO[S](C)(=O)=O)C=C(C(=O)NCC2=CC(=NO2)C2CC2)C(=O)N1C1=CC(=CC=C1)C(F)(F)F | C25H26F3N3O6S | CC1=C(CCCOS(C)(=O)=O)C=C(C(=O)NCC2=CC(=NO2)C2CC2)C(=O)N1C1=CC(=CC=C1)C(F)(F)F | 3-[5-[(3-cyclopropyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridin-3-yl]propyl methanesulfonate | 3-(5-{[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]carbamoyl}-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydropyridin-3-yl)propyl methanesulfonate | null | {"ep":2,"jp":1,"us":1,"wo":1} | null |
InChI=1S/C19H16N8O2S/c1-11-4-3-5-16(27-19(28)26(2)24-25-27)13(11)9-29-18-23-15(10-30-18)14-7-6-12(8-20)17(21)22-14/h3-7,10H,9H2,1-2H3,(H2,21,22) | ARNRIGNUXFIJBT-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=CC=C(C#N)C(N)=N2)C(C)=CC=C1 | C19H16N8O2S | null | null | 2-amino-6-(2-{[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1,3-thiazol-4-yl)pyridine-3-carbonitrile | null | null | null |
InChI=1S/C25H21F2N9O3S/c1-2-19-31-20(12-4-3-5-13(8-12)23-34-25(28)36-35-23)22(32-19)24(37)33-21-16(26)9-14(10-17(21)27)15-6-7-30-11-18(15)40(29,38)39/h3-11H,2H2,1H3,(H,31,32)(H,33,37)(H2,29,38,39)(H3,28,34,35,36) | ARNRXZHWZNFGAI-UHFFFAOYSA-N | CCC1=NC(C(=O)NC2=C(F)C=C(C=C2F)C2=CC=NC=C2[S](N)(=O)=O)=C(N1)C1=CC(=CC=C1)C1=NN=C(N)N1 | C25H21F2N9O3S | null | null | 5-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-N-[2,6-difluoro-4-(3-sulfamoylpyridin-4-yl)phenyl]-2-ethyl-1H-imidazole-4-carboxamide | null | null | null |
InChI=1S/C11H12O2S/c12-14(13,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-8H,4-5,9H2 | ARNVQXOIPFIQMR-UHFFFAOYSA-N | O=[S](=O)(C1=CCCC1)C1=CC=CC=C1 | C11H12O2S | C1CC=C(C1)S(=O)(=O)C2=CC=CC=C2 | cyclopenten-1-ylsulfonylbenzene | (cyclopent-1-ene-1-sulfonyl)benzene | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000505","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Benzenesulfonyl group","Sulfonyl","Sulfone","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organosulfur compound","Aromatic homomonocyclic compound"],"superclass":"CHEMONTID:0... | {"in":1,"wo":1,"ep":2,"ca":1,"us":1} | null |
InChI=1S/C21H20BrN5O4/c1-4-14-11-23-20(31-14)13-8-9-19(16(22)10-13)30-12-15-17(6-5-7-18(15)29-3)27-21(28)26(2)24-25-27/h5-11H,4,12H2,1-3H3 | ARNYLADKBGRKQU-UHFFFAOYSA-N | CCC1=CN=C(O1)C1=CC(Br)=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1 | C21H20BrN5O4 | null | null | 1-(2-{[2-bromo-4-(5-ethyl-1,3-oxazol-2-yl)phenoxy]methyl}-3-methoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C43H39N7O5/c1-24(2)28-19-35-31(17-25(3)43(54)49(35)4)36(20-28)50-16-6-8-33-37(50)22-46-40(47-33)27-10-12-34(45-21-27)42(53)44-15-5-7-26-9-13-38-30(18-26)32(23-55-38)29-11-14-39(51)48-41(29)52/h9-10,12-13,17-24,29H,6,8,11,14-16H2,1-4H3,(H,44,53)(H,48,51,52) | AROANVVCUOETKR-UHFFFAOYSA-N | null | C43H39N7O5 | null | 5-[5-(1,3-dimethyl-2-oxo-7-propan-2-ylquinolin-5-yl)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-N-[3-[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]prop-2-ynyl]pyridine-2-carboxamide | 5-{5-[1,3-dimethyl-2-oxo-7-(propan-2-yl)-1,2-dihydroquinolin-5-yl]-5H,6H,7H,8H-pyrido[3,2-d]pyrimidin-2-yl}-N-{3-[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]prop-2-yn-1-yl}pyridine-2-carboxamide | null | null | null |
InChI=1S/C21H21F2N3O5/c1-4-18(27)16(8-24)19(28)17-9-25-20(12-5-13(22)7-14(23)6-12)26(21(17)29)10-15(31-3)11-30-2/h5-7,9,15,27H,4,10-11H2,1-3H3 | ARODAHHSZQLGGU-UHFFFAOYSA-N | CCC(O)=C(C#N)C(=O)C1=CN=C(N(CC(COC)OC)C1=O)C1=CC(F)=CC(F)=C1 | C21H21F2N3O5 | null | null | 2-[2-(3,5-difluorophenyl)-1-(2,3-dimethoxypropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonyl]-3-hydroxypent-2-enenitrile | null | null | null |
InChI=1S/C19H21BrN4O/c1-4-22-19(2,3)12-7-5-11(6-8-12)18-23-15-10-13(20)9-14(17(21)25)16(15)24-18/h5-10,22H,4H2,1-3H3,(H2,21,25)(H,23,24) | AROGAWZVWBRYPH-UHFFFAOYSA-N | CCNC(C)(C)C1=CC=C(C=C1)C1=NC2=CC(Br)=CC(C(N)=O)=C2N1 | C19H21BrN4O | null | null | 5-bromo-2-{4-[2-(ethylamino)propan-2-yl]phenyl}-1H-1,3-benzodiazole-7-carboxamide | null | null | null |
InChI=1S/C16H19BrO6S/c1-9-4-6-10(7-5-9)24(19,20)23-12-8-11(17)14-15(13(12)18)22-16(2,3)21-14/h4-8,12-15,18H,1-3H3/t12?,13-,14-,15+/m1/s1 | AROMOGKVGGVBGD-NUDNTCICSA-N | [H][C@@]12OC(C)(C)O[C@]1([H])C(Br)=CC(O[S](=O)(=O)C1=CC=C(C)C=C1)[C@H]2O | C16H19BrO6S | [H]C12OC(C)(C)OC1([H])C(Br)=CC(OS(=O)(=O)C1=CC=C(C)C=C1)C2O | null | (3aS,4S,7aS)-7-bromo-4-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxol-5-yl 4-methylbenzene-1-sulfonate | null | null | null |
InChI=1S/C15H17N5O2/c1-9(2)13-18-15-20(19-13)10(3)12(22-15)14(21)17-8-11-4-6-16-7-5-11/h4-7,9H,8H2,1-3H3,(H,17,21) | AROMUNIKXYJFPI-UHFFFAOYSA-N | CC(C)C1=NN2C(C)=C(OC2=N1)C(=O)NCC1=CC=NC=C1 | C15H17N5O2 | CC(C)C1=NN2C(C)=C(OC2=N1)C(=O)NCC1=CC=NC=C1 | null | 6-methyl-2-(propan-2-yl)-N-[(pyridin-4-yl)methyl]-[1,2,4]triazolo[3,2-b][1,3]oxazole-5-carboxamide | null | null | null |
InChI=1S/C26H40N2O2/c1-3-5-19-30-25-17-13-23(14-18-25)26(29)28-27-24-15-11-22(12-16-24)21-9-7-20(6-4-2)8-10-21/h13-14,17-18,20-22H,3-12,15-16,19H2,1-2H3,(H,28,29)/t20-,21-,22? | ARONICZDBBYBGI-HZAYCCFMSA-N | CCCCOC1=CC=C(C=C1)C(=O)NN=C1CCC(CC1)[C@H]1CC[C@H](CCC)CC1 | C26H40N2O2 | null | null | 4-butoxy-N'-[(1's,4'r)-4'-propyl-[1,1'-bi(cyclohexane)]-4-ylidene]benzohydrazide | null | null | null |
InChI=1S/C49H34N8/c1-3-11-37(12-4-1)55(38-13-5-2-6-14-38)39-19-21-40(22-20-39)56(49-53-47(35-27-31-50-32-28-35)52-48(54-49)36-29-33-51-34-30-36)41-23-25-42(26-24-41)57-45-17-9-7-15-43(45)44-16-8-10-18-46(44)57/h1-34H | AROYGVHKEILBPR-UHFFFAOYSA-N | C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=NC(=NC(=N1)C1=CC=NC=C1)C1=CC=NC=C1 | C49H34N8 | C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=NC(=NC(=N1)C1=CC=NC=C1)C1=CC=NC=C1 | null | N1-[4,6-bis(pyridin-4-yl)-1,3,5-triazin-2-yl]-N1-[4-(9H-carbazol-9-yl)phenyl]-N4,N4-diphenylbenzene-1,4-diamine | null | null | null |
InChI=1S/C14H20O3S/c1-4-7-11(10-14(15)17-3)18-13-9-6-5-8-12(13)16-2/h5-6,8-9,11H,4,7,10H2,1-3H3/t11-/m0/s1 | AROYKZCQIIVNBS-NSHDSACASA-N | CCC[C@@H](CC(=O)OC)SC1=C(OC)C=CC=C1 | C14H20O3S | null | null | methyl (3S)-3-[(2-methoxyphenyl)sulfanyl]hexanoate | null | null | null |
InChI=1S/C24H21BrN4S/c1-16-5-2-3-8-21(16)29-23(18-11-13-26-14-12-18)27-28-24(29)30-22(17-9-10-17)19-6-4-7-20(25)15-19/h2-8,11-15,17,22H,9-10H2,1H3 | ARPAXBSVUCVKFY-UHFFFAOYSA-N | CC1=C(C=CC=C1)N1C(SC(C2CC2)C2=CC(Br)=CC=C2)=NN=C1C1=CC=NC=C1 | C24H21BrN4S | null | null | 4-(5-{[(3-bromophenyl)(cyclopropyl)methyl]sulfanyl}-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl)pyridine | null | null | null |
InChI=1S/C21H29FN4O4/c1-21(2,3)30-20(29)26-11-9-25(10-12-26)16-6-5-14(13-15(16)22)24(4)17-7-8-18(27)23-19(17)28/h5-6,13,17H,7-12H2,1-4H3,(H,23,27,28) | ARPDSBKHEFCWOY-UHFFFAOYSA-N | CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=C2)N(C)C3CCC(=O)NC3=O)F | C21H29FN4O4 | CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=C2)N(C)C3CCC(=O)NC3=O)F | tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-fluorophenyl]piperazine-1-carboxylate | tert-butyl 4-{4-[(2,6-dioxopiperidin-3-yl)(methyl)amino]-2-fluorophenyl}piperazine-1-carboxylate | null | null | null |
InChI=1S/C47H75N13O12/c1-6-27(4)38(46(71)72)58-43(68)35-17-12-20-60(35)45(70)33(25-61)57-41(66)31(21-26(2)3)54-36(62)23-52-40(65)32(22-29-13-8-7-9-14-29)55-37(63)24-53-42(67)34-16-11-19-59(34)44(69)30(56-39(64)28(5)48)15-10-18-51-47(49)50/h7-9,13-14,26-28,30-35,38,61H,6,10-12,15-25,48H2,1-5H3,(H,52,65)(H,53,67)(H,54,62... | ARPKRTFVXILTGS-PCQVIYPCSA-N | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)C(O)=O | C47H75N13O12 | null | null | (2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]acetamido}-4-methylpentanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanoic acid | null | null | null |
InChI=1S/C26H29BrFNO6S/c1-5-34-23(30)19-12-13-26(36(32,33)18-9-7-17(28)8-10-18)20-11-6-16(27)14-22(20)29(15-21(19)26)24(31)35-25(2,3)4/h6-11,14,19,21H,5,12-13,15H2,1-4H3/t19-,21+,26-/m1/s1 | ARPLINJEVQERKO-BNIKKZEQSA-N | CCOC(=O)[C@@H]1CC[C@@]2([C@H]1CN(C3=C2C=CC(=C3)Br)C(=O)OC(C)(C)C)S(=O)(=O)C4=CC=C(C=C4)F | C26H29BrFNO6S | CCOC(=O)C1CCC2(C1CN(C3=C2C=CC(=C3)Br)C(=O)OC(C)(C)C)S(=O)(=O)C4=CC=C(C=C4)F | 5-O-tert-butyl 3-O-ethyl (3R,3aR,9bS)-7-bromo-9b-(4-fluorophenyl)sulfonyl-2,3,3a,4-tetrahydro-1H-cyclopenta[c]quinoline-3,5-dicarboxylate | 5-tert-butyl 3-ethyl (3R,3aR,9bS)-7-bromo-9b-(4-fluorobenzenesulfonyl)-1H,2H,3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-3,5-dicarboxylate | null | null | null |
InChI=1S/C23H35NO8/c1-4-14(2)32-23(28)24-11-6-5-7-15(24)10-12-30-21(26)17-9-8-16-18(20(25)29-3)13-31-22(27)19(16)17/h13-17,19,22,27H,4-12H2,1-3H3/t14?,15?,16-,17?,19+,22?/m1/s1 | ARPNHBJSLLQHOO-SKIGHJJFSA-N | [H][C@]12CCC(C(=O)OCCC3CCCCN3C(=O)OC(C)CC)[C@@]1([H])C(O)OC=C2C(=O)OC | C23H35NO8 | [H]C12CCC(C(=O)OCCC3CCCCN3C(=O)OC(C)CC)C1([H])C(O)OC=C2C(=O)OC | null | 7-(2-{1-[(butan-2-yloxy)carbonyl]piperidin-2-yl}ethyl) 4-methyl (4aS,7aS)-1-hydroxy-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4,7-dicarboxylate | null | null | null |
InChI=1S/C25H27N3O4/c1-31-25(32-2)16-12-10-15(11-13-16)22-19(14-26-30)17-6-5-7-18-23(17)28(22)21-9-4-3-8-20(21)27-24(18)29/h5-7,10-14,20-21,25,30H,3-4,8-9H2,1-2H3,(H,27,29) | ARPVQXNDAWVRKI-UHFFFAOYSA-N | COC(OC)C1=CC=C(C=C1)C1=C(C=NO)C2=CC=CC3=C2N1C1CCCCC1NC3=O | C25H27N3O4 | null | null | 16-[4-(dimethoxymethyl)phenyl]-15-[(hydroxyimino)methyl]-1,8-diazatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-10(17),11,13,15-tetraen-9-one | null | null | null |
InChI=1S/C24H26ClF3N2O3/c1-7-30-21(31)18(17-15-11-13(3)12(2)10-14(15)8-9-16(17)25)19(20(29-30)24(26,27)28)33-22(32)23(4,5)6/h10-11H,7-9H2,1-6H3 | ARPYTTUJDXWQKP-UHFFFAOYSA-N | CCN1N=C(C(OC(=O)C(C)(C)C)=C(C1=O)C1=C(Cl)CCC2=CC(C)=C(C)C=C12)C(F)(F)F | C24H26ClF3N2O3 | null | null | 5-(2-chloro-6,7-dimethyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate | null | null | null |
InChI=1S/C30H36Br2F2N2O2S3/c1-3-5-7-9-11-13-15-37-19-17-21(39-29(19)31)23-25(33)26(34)24(28-27(23)35-41-36-28)22-18-20(30(32)40-22)38-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3 | ARQDLVVZRWTCDJ-UHFFFAOYSA-N | CCCCCCCCOC1=C(Br)SC(=C1)C1=C(F)C(F)=C(C2=CC(OCCCCCCCC)=C(Br)S2)C2=NSN=C12 | C30H36Br2F2N2O2S3 | null | null | 4,7-bis[5-bromo-4-(octyloxy)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole | null | null | null |
InChI=1S/C17H24N2O5/c1-11(2)8-14(18-10-20)16(22)19-15(17(23)24-3)9-12-4-6-13(21)7-5-12/h4-7,10-11,14-15,21H,8-9H2,1-3H3,(H,18,20)(H,19,22)/t14-,15+/m1/s1 | ARQLDZOBWJFHSS-CABCVRRESA-N | COC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](CC(C)C)NC=O | C17H24N2O5 | COC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC(C)C)NC=O | null | methyl (2S)-3-(4-hydroxyphenyl)-2-[(2R)-2-formamido-4-methylpentanamido]propanoate | null | null | null |
InChI=1S/C28H32F3NO3/c1-5-23-19(3)32-25(12-9-11-21-10-7-8-13-26(21)35-28(29,30)31)24(6-2)27(23)34-18-20-14-16-22(33-4)17-15-20/h7-8,10,13-17H,5-6,9,11-12,18H2,1-4H3 | ARQMUQHGOMXRSS-UHFFFAOYSA-N | CCC1=C(OCC2=CC=C(OC)C=C2)C(CC)=C(CCCC2=C(OC(F)(F)F)C=CC=C2)N=C1C | C28H32F3NO3 | null | null | 3,5-diethyl-4-[(4-methoxyphenyl)methoxy]-2-methyl-6-{3-[2-(trifluoromethoxy)phenyl]propyl}pyridine | null | null | null |
InChI=1S/C18H18N6O2/c1-12-4-5-13(8-16(12)22-20-11-25)17-10-21-24(23-17)15-7-14-3-2-6-26-18(14)19-9-15/h4-5,7-11,22H,2-3,6H2,1H3,(H,20,25) | ARQMWGLKVARXBN-UHFFFAOYSA-N | CC1=C(NNC=O)C=C(C=C1)C1=NN(N=C1)C1=CN=C2OCCCC2=C1 | C18H18N6O2 | null | null | N'-[2-methyl-5-(2-{2H,3H,4H-pyrano[2,3-b]pyridin-6-yl}-2H-1,2,3-triazol-4-yl)phenyl]carbohydrazide | null | null | null |
InChI=1S/C19H14F6N2OS/c1-2-11-9-26-10-14(17-27-6-7-29-17)15(11)16(18(20,21)22)12-4-3-5-13(8-12)28-19(23,24)25/h3-10,16H,2H2,1H3 | ARQOKUZRKZVAKB-UHFFFAOYSA-N | CCC1=C(C(C2=CC(OC(F)(F)F)=CC=C2)C(F)(F)F)C(=CN=C1)C1=NC=CS1 | C19H14F6N2OS | null | null | 3-ethyl-5-(1,3-thiazol-2-yl)-4-{2,2,2-trifluoro-1-[3-(trifluoromethoxy)phenyl]ethyl}pyridine | null | null | null |
InChI=1S/C21H26N4/c1-24(2)18-10-6-16(7-11-18)20-21(23-15-5-14-22-20)17-8-12-19(13-9-17)25(3)4/h5-15,20-22H,1-4H3/t20-,21+/m0/s1 | ARQPBRVQONUXRH-LEWJYISDSA-N | CN(C)C1=CC=C(C=C1)[C@@H]1NC=CC=N[C@@H]1C1=CC=C(C=C1)N(C)C | C21H26N4 | CN(C)C1=CC=C(C=C1)C1NC=CC=NC1C1=CC=C(C=C1)N(C)C | null | 4-[(2S,3R)-3-[4-(dimethylamino)phenyl]-2,3-dihydro-1H-1,4-diazepin-2-yl]-N,N-dimethylaniline | null | null | null |
InChI=1S/C17H17BrN4O/c1-11(2)13-6-7-15(23-17-19-9-12(18)10-20-17)16(21-13)14-5-4-8-22(14)3/h4-11H,1-3H3 | ARQPOQBOKWTXJG-UHFFFAOYSA-N | CC(C)C1=NC(C2=CC=CN2C)=C(OC2=NC=C(Br)C=N2)C=C1 | C17H17BrN4O | null | null | 5-bromo-2-{[2-(1-methyl-1H-pyrrol-2-yl)-6-(propan-2-yl)pyridin-3-yl]oxy}pyrimidine | null | null | null |
InChI=1S/C16H19F5N4O2S/c1-14(2,11-9-23-10(7-22)8-24-11)12(13(26)25(3)4)28(27)6-5-15(17,18)16(19,20)21/h8-9,12H,5-6H2,1-4H3 | ARQPYNBZKXDHMS-UHFFFAOYSA-N | CN(C)C(=O)C([S](=O)CCC(F)(F)C(F)(F)F)C(C)(C)C1=NC=C(N=C1)C#N | C16H19F5N4O2S | null | null | 3-(5-cyanopyrazin-2-yl)-N,N,3-trimethyl-2-(3,3,4,4,4-pentafluorobutanesulfinyl)butanamide | null | null | null |
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