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/C43H74N14O16S/c1-19(2)12-22(44)35(65)54-25(13-20(3)4)40(70)57-34(21(5)6)41(71)53-23(9-10-29(45)58)38(68)55-26(14-32(61)62)36(66)49-17-31(60)52-27(15-33(63)64)39(69)56-28(18-74)37(67)50-16-30(59)51-24(42(72)73)8-7-11-48-43(46)47/h19-28,34,74H,7-18,44H2,1-6H3,(H2,45,58)(H,49,66)(H,50,67)(H,51,59)(H,52,60)(H,53,7... | AYCUQHHITZVGBC-NPQGAOCESA-N | CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O | C43H74N14O16S | null | null | (2S)-2-{2-[(2R)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]acetamido}-3-carboxypropanamido]-3-sulfanylpropanamido]acetamido}-5-carbamimidamidopentanoic acid | null | null | null |
InChI=1S/C25H34ClN5O3S/c1-35(33,34)31-14-4-7-23(29-25(32)28-22-6-2-12-27-16-22)24(31)18-30-13-3-5-20(17-30)15-19-8-10-21(26)11-9-19/h2,6,8-12,16,20,23-24H,3-5,7,13-15,17-18H2,1H3,(H2,28,29,32) | AYCUXXRTGNUKBC-UHFFFAOYSA-N | C[S](=O)(=O)N1CCCC(NC(=O)NC2=CN=CC=C2)C1CN1CCCC(CC2=CC=C(Cl)C=C2)C1 | C25H34ClN5O3S | CS(=O)(=O)N1CCCC(NC(=O)NC2=CN=CC=C2)C1CN1CCCC(CC2=CC=C(Cl)C=C2)C1 | null | 3-[2-({3-[(4-chlorophenyl)methyl]piperidin-1-yl}methyl)-1-methanesulfonylpiperidin-3-yl]-1-(pyridin-3-yl)urea | null | null | null |
InChI=1S/C43H26N2S/c1-2-12-27(13-3-1)28-22-24-29(25-23-28)35-26-39(44-36-19-9-6-14-30(35)36)45-37-20-10-7-17-33(37)40-31-15-4-5-16-32(31)41-34-18-8-11-21-38(34)46-43(41)42(40)45/h1-26H | AYCWTBXARFXYOS-UHFFFAOYSA-N | C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(=NC4=CC=CC=C43)N5C6=CC=CC=C6C7=C5C8=C(C9=CC=CC=C97)C1=CC=CC=C1S8 | C43H26N2S | C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(=NC4=CC=CC=C43)N5C6=CC=CC=C6C7=C5C8=C(C9=CC=CC=C97)C1=CC=CC=C1S8 | 24-[4-(4-phenylphenyl)quinolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene | 24-(4-{[1,1'-biphenyl]-4-yl}quinolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁶.0¹⁸,²³]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene | null | null | null |
InChI=1S/C27H30F4N4O2S2/c1-35-13-11-21(20(28)16-35)34-23-7-4-6-18-19(15-27(29,30)31)25(38-26(18)23)8-5-12-33-22-10-9-17(39(3,32)36)14-24(22)37-2/h4,6-7,9-10,14,20-21,32-34H,11-13,15-16H2,1-3H3/t20-,21-,39?/m1/s1 | AYDARAHVIQEXCU-VTVAYUHASA-N | COC1=C(NCC#CC2=C(CC(F)(F)F)C3=CC=CC(N[C@@H]4CCN(C)C[C@H]4F)=C3S2)C=CC(=C1)[S](C)(=N)=O | C27H30F4N4O2S2 | null | null | (4-{[3-(7-{[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]amino}-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl)prop-2-yn-1-yl]amino}-3-methoxyphenyl)(imino)methyl-λ⁶-sulfanone | null | null | null |
InChI=1S/C149H240N36O50/c1-27-76(21)119(184-148(233)121(81(26)188)185-124(209)80(25)161-126(211)87(42-46-110(197)198)166-143(228)115(154)72(13)14)144(229)158-64-109(196)162-95(56-83-37-39-84(189)40-38-83)134(219)170-90(50-67(3)4)125(210)157-61-106(193)155-62-107(194)159-79(24)123(208)169-96(55-82-34-30-29-31-35-82)135(... | AYDDUKLCUCWXTL-LKGLQHTMSA-N | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(... | C149H240N36O50 | CCC(C)C(NC(=O)C(NC(=O)C(C)NC(=O)C(CCC(O)=O)NC(=O)C(N)C(C)C)C(C)O)C(=O)NCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NCC(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(O)=O)C(=O)NC(C(C)C)C(=O)NC(CCC(O)=O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(O)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=... | null | null | null | null | null |
InChI=1S/C16H9F4N5O5S/c1-24-12(16(18,19)20)6-13(26)25(15(24)28)11-5-9(8(2-3-21)4-10(11)17)14(27)23-31(29,30)7-22/h4-6H,2H2,1H3,(H,23,27) | AYDFVEBLGPIOLX-UHFFFAOYSA-N | CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(C(=O)N[S](=O)(=O)C#N)=C(CC#N)C=C1F | C16H9F4N5O5S | null | null | C-[2-(cyanomethyl)-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenyl]sulfamoyl cyanide | null | null | null |
InChI=1S/C31H35N11O3S/c1-4-40(5-2)18-22-9-6-7-12-24(22)21-13-14-26(33-16-21)41-19-34-27-25(17-35-46(3,44)45)39-42(28(27)30(41)43)23-11-8-10-20(15-23)29-36-31(32)38-37-29/h6-16,34-35H,4-5,17-19H2,1-3H3,(H3,32,36,37,38) | AYDITMAXNACOTL-UHFFFAOYSA-N | CCN(CC)CC1=C(C=CC=C1)C1=CC=C(N=C1)N1CNC2=C(N(N=C2CN[S](C)(=O)=O)C2=CC(=CC=C2)C2=NN=C(N)N2)C1=O | C31H35N11O3S | null | null | N-({1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-6-(5-{2-[(diethylamino)methyl]phenyl}pyridin-2-yl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-3-yl}methyl)methanesulfonamide | null | null | null |
InChI=1S/C19H11Cl2F4N3O/c1-3-14-15(16-13(21)6-9(20)8-26-16)17(28(2)27-14)18(29)11-5-4-10(22)7-12(11)19(23,24)25/h1,4-8,18,29H,2H3 | AYDKXGYWDQWATC-UHFFFAOYSA-N | CN1N=C(C#C)C(=C1C(O)C1=C(C=C(F)C=C1)C(F)(F)F)C1=C(Cl)C=C(Cl)C=N1 | C19H11Cl2F4N3O | null | null | [4-(3,5-dichloropyridin-2-yl)-3-ethynyl-1-methyl-1H-pyrazol-5-yl][4-fluoro-2-(trifluoromethyl)phenyl]methanol | null | null | null |
InChI=1S/C20H22N2O3/c1-5-22-20(24)18(19(13(3)21-22)25-14(4)23)17-12(2)10-11-15-8-6-7-9-16(15)17/h6-9H,5,10-11H2,1-4H3 | AYDKXJPZJSKACE-UHFFFAOYSA-N | CCN1N=C(C)C(OC(C)=O)=C(C1=O)C1=C(C)CCC2=CC=CC=C12 | C20H22N2O3 | CCN1N=C(C)C(OC(C)=O)=C(C1=O)C1=C(C)CCC2=CC=CC=C12 | null | 1-ethyl-3-methyl-5-(2-methyl-3,4-dihydronaphthalen-1-yl)-6-oxo-1,6-dihydropyridazin-4-yl acetate | null | null | null |
InChI=1S/C22H19F2IN4O2S2/c1-3-13-9-14(20-10-15(25)12-32-20)7-8-18(13)31-11-16-17(29-22(30)28(2)26-27-29)5-4-6-19(16)33-21(23)24/h4-10,12,21H,3,11H2,1-2H3 | AYDKZOCVZMMKTP-UHFFFAOYSA-N | CCC1=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C=CC(=C1)C1=CC(I)=CS1 | C22H19F2IN4O2S2 | null | null | 1-{3-[(difluoromethyl)sulfanyl]-2-{[2-ethyl-4-(4-iodothiophen-2-yl)phenoxy]methyl}phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C46H27NO/c1-2-13-30(14-3-1)47-39-21-9-8-15-31(39)32-25-24-29(27-40(32)47)43-33-16-4-6-18-35(33)45(36-19-7-5-17-34(36)43)38-26-28-12-10-22-41-44(28)46-37(38)20-11-23-42(46)48-41/h1-27H/i4D,5D,6D,7D,16D,17D,18D,19D | AYDTZTULGHTLKM-VPFDALNTSA-N | [2H]C1=C([2H])C2=C(C([2H])=C1[2H])C(C1=C3C=CC=C4OC5=CC=CC(=C1)C5=C34)=C1C([2H])=C([2H])C([2H])=C([2H])C1=C2C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=CC=C1 | C46H27NO | [2H]C1=C([2H])C2=C(C([2H])=C1[2H])C(C1=C3C=CC=C4OC5=CC=CC(=C1)C5=C34)=C1C([2H])=C([2H])C([2H])=C([2H])C1=C2C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=CC=C1 | null | 2-(10-{15-oxatetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl}(1,2,3,4,5,6,7,8-²H₈)anthracen-9-yl)-9-phenyl-9H-carbazole | null | null | null |
InChI=1S/C35H38N4O6/c1-35(2,3)45-31(40)21-39-30-16-10-7-13-24(30)17-18-28(33(39)42)37-32(41)29(19-25-20-36-27-15-9-8-14-26(25)27)38-34(43)44-22-23-11-5-4-6-12-23/h4-16,20,28-29,36H,17-19,21-22H2,1-3H3,(H,37,41)(H,38,43)/t28-,29-/m1/s1 | AYDUMGRJVYCBCO-FQLXRVMXSA-N | CC(C)(C)OC(=O)CN1C2=CC=CC=C2CC[C@@H](NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC(=O)OCC2=CC=CC=C2)C1=O | C35H38N4O6 | CC(C)(C)OC(=O)CN1C2=CC=CC=C2CCC(NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)OCC2=CC=CC=C2)C1=O | null | tert-butyl 2-[(3R)-3-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanamido]-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetate | null | null | null |
InChI=1S/C40H29N/c1-3-11-33(12-4-1)41(34-13-5-2-6-14-34)35-27-25-31(26-28-35)20-19-30-21-23-32(24-22-30)29-40-38-17-9-7-15-36(38)37-16-8-10-18-39(37)40/h1-29H | AYDUPNKNLXHPTM-UHFFFAOYSA-N | C(=CC1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C2C3=CC=CC=C3C3=CC=CC=C23)C=C1 | C40H29N | null | null | 4-(2-{4-[(9H-fluoren-9-ylidene)methyl]phenyl}ethenyl)-N,N-diphenylaniline | null | null | null |
InChI=1S/C18H23NO2.ClH/c1-3-10-18(21-17(20)4-2)11-13-19(14-12-18)15-16-8-6-5-7-9-16;/h1,5-9H,4,10-15H2,2H3;1H | AYDVDABISSBGAI-UHFFFAOYSA-N | Cl.CCC(=O)OC1(CC#C)CCN(CC2=CC=CC=C2)CC1 | C18H24ClNO2 | Cl.CCC(=O)OC1(CC#C)CCN(CC2=CC=CC=C2)CC1 | null | 1-benzyl-4-(prop-2-yn-1-yl)piperidin-4-yl propanoate hydrochloride | null | null | null |
InChI=1S/C12H12F3NO2/c1-8(18)16-11(7-17)6-9-2-4-10(5-3-9)12(13,14)15/h2-5,7,11H,6H2,1H3,(H,16,18)/t11-/m1/s1 | AYDWSBZVACRNEJ-LLVKDONJSA-N | CC(=O)N[C@H](CC1=CC=C(C=C1)C(F)(F)F)C=O | C12H12F3NO2 | CC(=O)NC(CC1=CC=C(C=C1)C(F)(F)F)C=O | N-[(2R)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]acetamide | N-[(2R)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]acetamide | {"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027","CHEMONTID:0000124"],"directParent":"CHEMONTID:0000188","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat... | {"ep":1,"us":6,"wo":1} | null |
InChI=1S/C15H6BrClF3NO2S/c16-8-2-6(1-7(3-8)14(22)23)13-21-11-4-9(15(18,19)20)10(17)5-12(11)24-13/h1-5H,(H,22,23) | AYECREMADUOCTB-UHFFFAOYSA-N | OC(=O)C1=CC(Br)=CC(=C1)C1=NC2=CC(=C(Cl)C=C2S1)C(F)(F)F | C15H6BrClF3NO2S | null | null | 3-bromo-5-[6-chloro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzoic acid | null | null | null |
InChI=1S/C30H42N2O11S/c1-6-11-32(44(37,38)15-14-39-2)13-12-31-18-23(20-7-10-24(41-4)26(16-20)42-5)28(30(35)36)29(31)22-9-8-21(40-3)17-25(22)43-19-27(33)34/h7-10,16-17,23,28-29H,6,11-15,18-19H2,1-5H3,(H,33,34)(H,35,36)/t23-,28-,29+/m1/s1 | AYEQNIJYISRBBH-ZPJFYFFZSA-N | CCCN(CCN1C[C@@H]([C@H]([C@@H]1C1=C(OCC(O)=O)C=C(OC)C=C1)C(O)=O)C1=CC(OC)=C(OC)C=C1)[S](=O)(=O)CCOC | C30H42N2O11S | null | null | (2R,3R,4S)-2-[2-(carboxymethoxy)-4-methoxyphenyl]-4-(3,4-dimethoxyphenyl)-1-[2-(N-propyl2-methoxyethanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid | null | null | null |
InChI=1S/C22H22ClN7O2S/c1-13(2)21-14(16-10-25-19(23)11-24-16)8-9-20(26-21)32-12-15-17(6-5-7-18(15)33-4)30-22(31)29(3)27-28-30/h5-11,13H,12H2,1-4H3 | AYESEOFICLYJPD-UHFFFAOYSA-N | CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC=C(C2=NC=C(Cl)N=C2)C(=N1)C(C)C | C22H22ClN7O2S | null | null | 1-[2-({[5-(5-chloropyrazin-2-yl)-6-(propan-2-yl)pyridin-2-yl]oxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C20H12Cl2O4/c21-19(23)15-5-1-3-7-17(15)25-13-9-11-14(12-10-13)26-18-8-4-2-6-16(18)20(22)24/h1-12H | AYESWLYBKLWMKO-UHFFFAOYSA-N | ClC(=O)C1=C(OC2=CC=C(OC3=C(C=CC=C3)C(Cl)=O)C=C2)C=CC=C1 | C20H12Cl2O4 | null | null | 2-{4-[2-(carbonochloridoyl)phenoxy]phenoxy}benzoyl chloride | null | null | null |
InChI=1S/C20H27Cl2N3O4/c1-6-20(4,5)16-15(18(21)24-25-19(16)22)17-13(3)8-14(9-23-17)29-12-28-11-27-10-26-7-2/h8-9H,6-7,10-12H2,1-5H3 | AYETWFYSEYFCIB-UHFFFAOYSA-N | CCOCOCOCOC1=CC(C)=C(N=C1)C1=C(Cl)N=NC(Cl)=C1C(C)(C)CC | C20H27Cl2N3O4 | null | null | 3,6-dichloro-4-(5-{[(ethoxymethoxy)methoxy]methoxy}-3-methylpyridin-2-yl)-5-(2-methylbutan-2-yl)pyridazine | null | null | null |
InChI=1S/C22H26N4O7/c1-23-18(28)7-3-6-17-24-11-16(21(31)32-15-5-2-4-14(27)8-15)20(30)26(17)13-9-22(10-13)25-12-19(29)33-22/h8,11,13,25H,2-7,9-10,12H2,1H3,(H,23,28) | AYEUTSNNUPPXLN-UHFFFAOYSA-N | CNC(=O)CCCC1=NC=C(C(=O)OC2=CC(=O)CCC2)C(=O)N1C1CC2(C1)NCC(=O)O2 | C22H26N4O7 | null | null | 3-oxocyclohex-1-en-1-yl 2-[3-(methylcarbamoyl)propyl]-6-oxo-1-{6-oxo-5-oxa-8-azaspiro[3.4]octan-2-yl}-1,6-dihydropyrimidine-5-carboxylate | null | null | null |
InChI=1S/C23H25FN6O5/c1-6-34-15-7-8-16(21(11-15)33-5)18-12-22(25-28(18)2)35-13-17-19(9-14(24)10-20(17)32-4)30-23(31)29(3)26-27-30/h7-12H,6,13H2,1-5H3 | AYEVMHVDCKGJNH-UHFFFAOYSA-N | CCOC1=CC(OC)=C(C=C1)C1=CC(OCC2=C(C=C(F)C=C2OC)N2N=NN(C)C2=O)=NN1C | C23H25FN6O5 | null | null | 1-[2-({[5-(4-ethoxy-2-methoxyphenyl)-1-methyl-1H-pyrazol-3-yl]oxy}methyl)-5-fluoro-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C29H34ClN3O2/c1-20(2)21-11-13-23(14-12-21)29(35,27(3)18-33(5)19-27)24-15-25(32-31-17-24)16-26(30)28(4,34)22-9-7-6-8-10-22/h6-17,20,34-35H,18-19H2,1-5H3/b26-16-/t28?,29-/m0/s1 | AYEYGIJMHCMEQG-XDBPERRXSA-N | CC(C)C1=CC=C(C=C1)[C@](O)(C1=CN=NC(\C=C(/Cl)C(C)(O)C2=CC=CC=C2)=C1)C1(C)CN(C)C1 | C29H34ClN3O2 | null | null | (3Z)-3-chloro-4-{5-[(R)-(1,3-dimethylazetidin-3-yl)(hydroxy)[4-(propan-2-yl)phenyl]methyl]pyridazin-3-yl}-2-phenylbut-3-en-2-ol | null | null | null |
InChI=1S/C16H9BrF7N7O5S2/c1-2-37(33,34)12-10(26-8-5-7(17)25-6-30(8)12)29-3-4-31-9(11(29)32)27-13(28-31)38(35,36)16(23,24)14(18,19)15(20,21)22/h3-6H,2H2,1H3 | AYEZDIKFWNQEOZ-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=C(Br)N=CN12)N1C=CN2N=C(N=C2C1=O)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)F | C16H9BrF7N7O5S2 | null | null | 7-[7-bromo-3-(ethanesulfonyl)imidazo[1,2-c]pyrimidin-2-yl]-2-(1,1,2,2,3,3,3-heptafluoropropanesulfonyl)-7H,8H-[1,2,4]triazolo[1,5-a]pyrazin-8-one | null | null | null |
InChI=1S/C23H32N2O4S/c1-4-6-16-25(17-7-5-2)30(27,28)22-14-10-20(11-15-22)23(26)24-18-19-8-12-21(29-3)13-9-19/h8-15H,4-7,16-18H2,1-3H3,(H,24,26) | AYFHAJOALAFRMH-UHFFFAOYSA-N | CCCCN(CCCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)NCC2=CC=C(C=C2)OC | C23H32N2O4S | CCCCN(CCCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)NCC2=CC=C(C=C2)OC | 4-(dibutylsulfamoyl)-N-[(4-methoxyphenyl)methyl]benzamide | 4-(dibutylsulfamoyl)-N-[(4-methoxyphenyl)methyl]benzamide | {"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0001663","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003469","... | {"ca":1,"ep":1,"wo":1} | null |
InChI=1S/C15H16N4O2/c1-9-10(2)18-13-7-11(3-4-12(13)17-9)16-8-19-14(20)5-6-15(19)21/h3-4,7,16H,5-6,8H2,1-2H3 | AYFHJHQDTVLJJN-UHFFFAOYSA-N | CC1=NC2=C(C=C(NCN3C(=O)CCC3=O)C=C2)N=C1C | C15H16N4O2 | null | null | 1-{[(2,3-dimethylquinoxalin-6-yl)amino]methyl}pyrrolidine-2,5-dione | null | null | null |
InChI=1S/C22H20BrClF2N6O3S/c1-11-8-12(18-19(34-4)20(23)30(2)27-18)14(24)9-17(11)36-10-13-15(32-22(33)31(3)28-29-32)6-5-7-16(13)35-21(25)26/h5-9,21H,10H2,1-4H3 | AYFHUPGQHCFAIX-UHFFFAOYSA-N | COC1=C(Br)N(C)N=C1C1=CC(C)=C(SCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C1Cl | C22H20BrClF2N6O3S | null | null | 1-[2-({[4-(5-bromo-4-methoxy-1-methyl-1H-pyrazol-3-yl)-5-chloro-2-methylphenyl]sulfanyl}methyl)-3-(difluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C8H5FOS/c9-6-3-5-11-8(6)7-2-1-4-10-7/h1-5H | AYFISHKSTAWIET-UHFFFAOYSA-N | FC1=C(SC=C1)C1=CC=CO1 | C8H5FOS | null | null | 2-(3-fluorothiophen-2-yl)furan | null | null | null |
InChI=1S/C31H34N4O2/c36-28-9-12-30-26(21-28)13-17-34(22-24-3-7-27(8-4-24)35-18-14-32-23-35)31(30)25-5-10-29(11-6-25)37-20-19-33-15-1-2-16-33/h3-12,14,18,21,23,31,36H,1-2,13,15-17,19-20,22H2 | AYFMLCYMIGSQQD-UHFFFAOYSA-N | C1CCN(C1)CCOC2=CC=C(C=C2)C3C4=C(CCN3CC5=CC=C(C=C5)N6C=CN=C6)C=C(C=C4)O | C31H34N4O2 | C1CCN(C1)CCOC2=CC=C(C=C2)C3C4=C(CCN3CC5=CC=C(C=C5)N6C=CN=C6)C=C(C=C4)O | 2-[(4-imidazol-1-ylphenyl)methyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol | 2-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-1,2,3,4-tetrahydroisoquinolin-6-ol | null | {"us":1} | null |
InChI=1S/C27H34O8/c1-14(2)32-20-12-22(30-8)21(29-7)10-17(20)19-11-18(28)25-23(35-19)13-24(33-15(3)4)26(31-9)27(25)34-16(5)6/h10-16H,1-9H3 | AYFMOQMZYRXSOQ-UHFFFAOYSA-N | COC1=CC(OC(C)C)=C(C=C1OC)C1=CC(=O)C2=C(OC(C)C)C(OC)=C(OC(C)C)C=C2O1 | C27H34O8 | COC1=CC(OC(C)C)=C(C=C1OC)C1=CC(=O)C2=C(OC(C)C)C(OC)=C(OC(C)C)C=C2O1 | null | 2-[4,5-dimethoxy-2-(propan-2-yloxy)phenyl]-6-methoxy-5,7-bis(propan-2-yloxy)-4H-chromen-4-one | null | null | null |
InChI=1S/C16H36N.2C6H6N2.O.Re/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*7-5-3-1-2-4-6(5)8;;/h5-16H2,1-4H3;2*1-4,7-8H;;/q+1;2*-2;;+3 | AYFOQRAYXFZODV-UHFFFAOYSA-N | CCCC[N+](CCCC)(CCCC)CCCC.O=[Re+3]123[NH-]C4=CC=CC=C4[NH-]1.[NH-]2C1=CC=CC=C1[NH-]3 |c:21,23,31,33,t:19,29,(,5.33,;1.33,4.56,;2.67,5.33,;4,4.56,;5.33,5.33,;6.67,6.1,;8,5.33,;9.34,6.1,;10.67,5.33,;4.56,6.67,;5.33,8,;4.56,9.34,;5.33,10.67,;6.1,4,;5.33,2.67,;6.1,1.33,;5.33,,;5.5,16.93,;5.5,15.39,;6.91,16.02,;7.94,14.88,;9.... | C28H48N5ORe | null | null | null | null | null | null |
InChI=1S/C19H23N3O10/c1-11(23)29-9-16(21-20-15-7-5-6-8-17(15)22(27)28)19(32-14(4)26)18(31-13(3)25)10-30-12(2)24/h5-8,18-20H,9-10H2,1-4H3/t18-,19+/m1/s1 | AYFREFYWTAYPHY-MOPGFXCFSA-N | CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)=NNC1=C(C=CC=C1)[N](=O)=O | C19H23N3O10 | CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(COC(C)=O)=NNC1=C(C=CC=C1)N(=O)=O | null | (2R,3S)-1,2,5-tris(acetyloxy)-4-[2-(2-nitrophenyl)hydrazin-1-ylidene]pentan-3-yl acetate | null | null | null |
InChI=1S/C31H36N6O4/c1-31(2,3)41-26(39)13-7-12-25(38)36-18-8-9-22(19-36)37-30-27(29(32)33-20-34-30)28(35-37)21-14-16-24(17-15-21)40-23-10-5-4-6-11-23/h4-6,10-11,14-17,20,22H,7-9,12-13,18-19H2,1-3H3,(H2,32,33,34)/t22-/m1/s1 | AYFUTCHDULAQON-JOCHJYFZSA-N | CC(C)(C)OC(=O)CCCC(=O)N1CCC[C@H](C1)N1N=C(C2=C(N)N=CN=C12)C1=CC=C(OC2=CC=CC=C2)C=C1 | C31H36N6O4 | null | null | tert-butyl 5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopentanoate | null | null | null |
InChI=1S/C25H22INO3S/c1-19(28)27-17-25(21-10-6-3-7-11-21,16-24(27)20-8-4-2-5-9-20)18-31(29,30)23-14-12-22(26)13-15-23/h2-16H,17-18H2,1H3 | AYFVPZVQDHYHHN-UHFFFAOYSA-N | CC(=O)N1CC(C[S](=O)(=O)C2=CC=C(I)C=C2)(C=C1C1=CC=CC=C1)C1=CC=CC=C1 | C25H22INO3S | null | null | 1-{3-[(4-iodobenzenesulfonyl)methyl]-3,5-diphenyl-2,3-dihydro-1H-pyrrol-1-yl}ethan-1-one | null | null | null |
InChI=1S/C21H28N4S/c1-7-9-10-25(8-2)21-20-19(23-16(6)24-21)18(15(5)26-20)17-12-22-14(4)11-13(17)3/h11-12H,7-10H2,1-6H3 | AYFYKROEMAXQOF-UHFFFAOYSA-N | CCCCN(CC)C1=C2SC(C)=C(C2=NC(C)=N1)C1=CN=C(C)C=C1C | C21H28N4S | null | null | N-butyl-7-(4,6-dimethylpyridin-3-yl)-N-ethyl-2,6-dimethylthieno[3,2-d]pyrimidin-4-amine | null | null | null |
InChI=1S/C14H8FNO3S/c15-10-3-1-7(17)5-9(10)13(19)14-16-11-4-2-8(18)6-12(11)20-14/h1-6,17-18H | AYGCRIOYDRWFHP-UHFFFAOYSA-N | C1=CC2=C(C=C1O)SC(=N2)C(=O)C3=C(C=CC(=C3)O)F | C14H8FNO3S | O=C(c1nc2ccc(O)cc2s1)c1cc(O)ccc1F | (2-fluoro-5-hydroxyphenyl)-(6-hydroxy-1,3-benzothiazol-2-yl)methanone | 2-(2-fluoro-5-hydroxybenzoyl)-1,3-benzothiazol-6-ol | {"alternativeParents":["CHEMONTID:0000311","CHEMONTID:0002775","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0004646","CHEMONTID:0001031","CHEMONTID:0003888","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"... | null | null |
InChI=1S/C59H52N2/c1-58(2)56-35-46(44-17-23-50(24-18-44)60(48-13-5-3-6-14-48)49-15-7-4-8-16-49)20-29-54(56)55-30-28-53(36-57(55)58)61(52-25-19-43-11-9-10-12-45(43)34-52)51-26-21-47(22-27-51)59-37-40-31-41(38-59)33-42(32-40)39-59/h3-30,34-36,40-42H,31-33,37-39H2,1-2H3 | AYGGCZOJPUKUJO-UHFFFAOYSA-N | CC1(C)C2=CC(=CC=C2C2=CC=C(C=C12)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1)N(C1=CC=C(C=C1)C12CC3CC(CC(C3)C1)C2)C1=CC2=C(C=CC=C2)C=C1 | C59H52N2 | CC1(C)C2=CC(=CC=C2C2=CC=C(C=C12)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1)N(C1=CC=C(C=C1)C12CC3CC(CC(C3)C1)C2)C1=CC2=C(C=CC=C2)C=C1 | null | N-[4-(adamantan-1-yl)phenyl]-7-[4-(diphenylamino)phenyl]-9,9-dimethyl-N-(naphthalen-2-yl)-9H-fluoren-2-amine | null | null | null |
InChI=1S/C15H16FN7O3/c1-9-5-4-6-12(22-15(25)21(3)19-20-22)11(9)8-26-14(24)18-23-13(16)10(2)7-17-23/h4-7H,8H2,1-3H3,(H,18,24) | AYGJREQEZBCGPV-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC(=O)NN2N=CC(C)=C2F)C(C)=CC=C1 | C15H16FN7O3 | null | null | N-(5-fluoro-4-methyl-1H-pyrazol-1-yl){[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}formamide | null | null | null |
InChI=1S/C10H11.2CH3.Al/c1-9(2)8-10-6-4-3-5-7-10;;;/h1,3-7H,8H2,2H3;2*1H3; | AYGJYWMRZFWPAF-UHFFFAOYSA-N | C/C(=C\[Al](C)C)/CC1=CC=CC=C1 | C12H17Al | CC(=C[Al](C)C)CC1=CC=CC=C1 | dimethyl-[(E)-2-methyl-3-phenylprop-1-enyl]alumane | dimethyl[(1E)-2-methyl-3-phenylprop-1-en-1-yl]alumane | null | null | null |
InChI=1S/C41H28ClNO/c42-34-23-17-31(18-24-34)39-36-13-7-8-14-38(36)43-40(39)37(30-9-3-1-4-10-30)27-41(43,32-11-5-2-6-12-32)33-21-15-28(16-22-33)29-19-25-35(44)26-20-29/h1-27,44H/t41-/m0/s1 | AYGNFTQQEFKVCM-RWYGWLOXSA-N | OC1=CC=C(C=C1)C1=CC=C(C=C1)[C@]1(C=C(C2=C(C3=CC=CC=C3N12)C1=CC=C(Cl)C=C1)C1=CC=CC=C1)C1=CC=CC=C1 | C41H28ClNO | OC1=CC=C(C=C1)C1=CC=C(C=C1)C1(C=C(C2=C(C3=CC=CC=C3N12)C1=CC=C(Cl)C=C1)C1=CC=CC=C1)C1=CC=CC=C1 | null | 4'-[(3S)-9-(4-chlorophenyl)-1,3-diphenyl-3H-benzo[b]pyrrolizin-3-yl]-[1,1'-biphenyl]-4-ol | null | null | null |
InChI=1S/C20H16ClN3O2/c21-16-11-5-7-13-18(16)23-19(25)15-10-4-6-12-17(15)24-20(26)22-14-8-2-1-3-9-14/h1-13H,(H,23,25)(H2,22,24,26) | AYGPYGUKTOWIOD-UHFFFAOYSA-N | ClC1=C(NC(=O)C2=C(NC(=O)NC3=CC=CC=C3)C=CC=C2)C=CC=C1 | C20H16ClN3O2 | null | null | N-(2-chlorophenyl)-2-[(phenylcarbamoyl)amino]benzamide | null | null | null |
InChI=1S/C45H78N10O16/c1-10-23(7)35(44(69)50-28(14-17-34(60)61)39(64)52-30(19-22(5)6)42(67)55-36(45(70)71)24(8)11-2)54-43(68)31(20-56)53-40(65)26(12-15-32(47)57)48-38(63)27(13-16-33(58)59)49-41(66)29(18-21(3)4)51-37(62)25(9)46/h21-31,35-36,56H,10-20,46H2,1-9H3,(H2,47,57)(H,48,63)(H,49,66)(H,50,69)(H,51,62)(H,52,64)(H,5... | AYGUSNOAKXXPFJ-PYDLNDABSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)[C@@H](C)CC)C(O)=O | C45H78N10O16 | null | null | (2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-4-methylpentanamido]-4-carboxybutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]-3-methylpentanamido]-4-carboxybutanamido]-4-methylpentanamido]-3-methylpentanoic acid | null | null | null |
InChI=1S/C37H28ClN/c1-37(2)35-23-27(17-18-33(35)34-21-25-11-9-10-12-26(25)22-36(34)37)28-19-29(38)24-32(20-28)39(30-13-5-3-6-14-30)31-15-7-4-8-16-31/h3-24H,1-2H3 | AYGWESPCOXVQPB-UHFFFAOYSA-N | CC1(C2=CC3=CC=CC=C3C=C2C4=C1C=C(C=C4)C5=CC(=CC(=C5)Cl)N(C6=CC=CC=C6)C7=CC=CC=C7)C | C37H28ClN | CC1(C2=CC3=CC=CC=C3C=C2C4=C1C=C(C=C4)C5=CC(=CC(=C5)Cl)N(C6=CC=CC=C6)C7=CC=CC=C7)C | 3-chloro-5-(11,11-dimethylbenzo[b]fluoren-2-yl)-N,N-diphenylaniline | 3-chloro-5-{11,11-dimethyl-11H-benzo[b]fluoren-2-yl}-N,N-diphenylaniline | null | null | null |
InChI=1S/C29H28F3N3O3/c1-29(2,3)28(37)38-27-25(26(16-11-12-16)34-35(27)4)23(36)14-19(24-21(31)9-6-10-22(24)32)20(15-33)17-7-5-8-18(30)13-17/h5-10,13,16,19-20H,11-12,14H2,1-4H3/t19-,20+/m0/s1 | AYGXMBFCZROABL-VQTJNVASSA-N | CN1N=C(C2CC2)C(C(=O)C[C@@H]([C@H](C#N)C2=CC(F)=CC=C2)C2=C(F)C=CC=C2F)=C1OC(=O)C(C)(C)C | C29H28F3N3O3 | null | null | 4-[(3S,4S)-4-cyano-3-(2,6-difluorophenyl)-4-(3-fluorophenyl)butanoyl]-3-cyclopropyl-1-methyl-1H-pyrazol-5-yl 2,2-dimethylpropanoate | null | null | null |
InChI=1S/C42H34N2O6/c1-3-43(4-2)25-15-17-31-35(21-25)47-37-24-38-34(23-33(37)41(31)29-13-7-5-11-27(29)39(45)49-41)42(30-14-8-6-12-28(30)40(46)50-42)32-18-16-26(22-36(32)48-38)44-19-9-10-20-44/h5-8,11-18,21-24H,3-4,9-10,19-20H2,1-2H3/t41-,42+/m0/s1 | AYGXTGZGRKLVPK-WMQSFMSKSA-N | CCN(CC)C1=CC=C2C(OC3=C(C=C4C(OC5=CC(=CC=C5[C@@]44OC(=O)C5=CC=CC=C45)N4CCCC4)=C3)[C@@]22OC(=O)C3=CC=CC=C23)=C1 | C42H34N2O6 | null | null | (1S,5'R)-10'-(diethylamino)-2'-(pyrrolidin-1-yl)-3H,3''H-dispiro[2-benzofuran-1,7'-[12,14]dioxapentacene-5',1''-[2]benzofuran]-3,3''-dione | null | null | null |
InChI=1S/C40H27N2OP/c1-44(43,32-19-16-26-8-2-3-9-28(26)23-32)33-20-17-27-14-15-29(22-31(27)24-33)30-18-21-35-34-10-4-5-11-36(34)40-41-37-12-6-7-13-38(37)42(40)39(35)25-30/h2-25H,1H3 | AYGXVSIUQVJOBV-UHFFFAOYSA-N | CP(=O)(C1=CC2=CC=CC=C2C=C1)C3=CC4=C(C=CC(=C4)C5=CC6=C(C=C5)C7=CC=CC=C7C8=NC9=CC=CC=C9N68)C=C3 | C40H27N2OP | CP(=O)(C1=CC2=CC=CC=C2C=C1)C3=CC4=C(C=CC(=C4)C5=CC6=C(C=C5)C7=CC=CC=C7C8=NC9=CC=CC=C9N68)C=C3 | 11-[7-[methyl(naphthalen-2-yl)phosphoryl]naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene | 11-{7-[methyl(naphthalen-2-yl)phosphoroso]naphthalen-2-yl}-14,21-diazapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene | null | null | null |
InChI=1S/C25H23BrN2O3/c1-3-15-4-5-17(16-6-8-19(26)9-7-16)11-22(15)24-23(29)12-18(25(24)30)10-20-13-21(31-2)14-27-28-20/h4-9,11,13-14,18,24H,3,10,12H2,1-2H3 | AYHCYJNIUCFXLK-UHFFFAOYSA-N | CCC1=C(C=C(C=C1)C1=CC=C(Br)C=C1)C1C(=O)CC(CC2=CC(OC)=CN=N2)C1=O | C25H23BrN2O3 | null | null | 2-{4'-bromo-4-ethyl-[1,1'-biphenyl]-3-yl}-4-[(5-methoxypyridazin-3-yl)methyl]cyclopentane-1,3-dione | null | null | null |
InChI=1S/C19H24N4S/c1-4-6-7-12-23(3)22-18(13-16-10-8-11-20-14-16)19-21-15-17(24-19)9-5-2/h8,10-11,14-15H,4,6-7,12-13H2,1-3H3 | AYHGDXQVADSVPT-UHFFFAOYSA-N | CCCCCN(C)N=C(CC1=CN=CC=C1)C1=NC=C(S1)C#CC | C19H24N4S | null | null | 3-[2-(2-methyl-2-pentylhydrazin-1-ylidene)-2-[5-(prop-1-yn-1-yl)-1,3-thiazol-2-yl]ethyl]pyridine | null | null | null |
InChI=1S/C52H52N2/c1-3-11-41(12-4-1)53(51-29-35-23-36(30-51)25-37(24-35)31-51)49-20-10-18-45-43(17-9-19-48(45)49)46-21-22-50(47-16-8-7-15-44(46)47)54(42-13-5-2-6-14-42)52-32-38-26-39(33-52)28-40(27-38)34-52/h1-22,35-40H,23-34H2 | AYHJBCGFDWDTMK-UHFFFAOYSA-N | C1C2CC3CC1CC(C2)(C3)N(C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2C1=CC=C(N(C2=CC=CC=C2)C23CC4CC(CC(C4)C2)C3)C2=C1C=CC=C2 | C52H52N2 | C1C2CC3CC1CC(C2)(C3)N(C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2C1=CC=C(N(C2=CC=CC=C2)C23CC4CC(CC(C4)C2)C3)C2=C1C=CC=C2 | null | N4,N5'-bis(adamantan-1-yl)-N4,N5'-diphenyl-[1,1'-binaphthalene]-4,5'-diamine | null | null | null |
InChI=1S/C31H36ClN7O3S.C4H4O4.H2O/c1-34-28-26(29(40)35(2)31(34)42)38(21-33-28)15-5-13-36-17-19-37(20-18-36)14-6-16-39-24-7-3-4-8-25(24)43-27(30(39)41)22-9-11-23(32)12-10-22;5-3(6)1-2-4(7)8;/h3-4,7-12,21,27H,5-6,13-20H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1+; | AYHJBOFWIOQOJG-JITBQSAISA-N | O.OC(=O)\C=C\C(O)=O.CN1C2=C(N(CCCN3CCN(CCCN4C(=O)C(SC5=CC=CC=C45)C4=CC=C(Cl)C=C4)CC3)C=N2)C(=O)N(C)C1=O | C35H42ClN7O8S | O.OC(=O)C=CC(O)=O.CN1C2=C(N(CCCN3CCN(CCCN4C(=O)C(SC5=CC=CC=C45)C4=CC=C(Cl)C=C4)CC3)C=N2)C(=O)N(C)C1=O | null | (2E)-but-2-enedioic acid 7-[3-(4-{3-[2-(4-chlorophenyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]propyl}piperazin-1-yl)propyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrate | null | null | null |
InChI=1S/C25H25N3O2/c29-25-22-14-18(17-10-12-26-13-11-17)15-24(23(22)16-27-25)28-19-6-8-21(9-7-19)30-20-4-2-1-3-5-20/h1-9,14-15,17,26,28H,10-13,16H2,(H,27,29) | AYHJILYITJXNBI-UHFFFAOYSA-N | C1CNCCC1C2=CC3=C(CNC3=O)C(=C2)NC4=CC=C(C=C4)OC5=CC=CC=C5 | C25H25N3O2 | C1CNCCC1C2=CC3=C(CNC3=O)C(=C2)NC4=CC=C(C=C4)OC5=CC=CC=C5 | 4-(4-phenoxyanilino)-6-piperidin-4-yl-2,3-dihydroisoindol-1-one | 4-[(4-phenoxyphenyl)amino]-6-(piperidin-4-yl)-2,3-dihydro-1H-isoindol-1-one | null | null | null |
InChI=1S/C19H22N2O2/c1-15(12-16-6-4-3-5-7-16)14-20-21-19(22)13-17-8-10-18(23-2)11-9-17/h3-12,20H,13-14H2,1-2H3,(H,21,22) | AYHKJHMCEXSBLB-UHFFFAOYSA-N | COC1=CC=C(CC(=O)NNCC(C)=CC2=CC=CC=C2)C=C1 | C19H22N2O2 | null | null | 2-(4-methoxyphenyl)-N'-(2-methyl-3-phenylprop-2-en-1-yl)acetohydrazide | null | null | null |
InChI=1S/C17H19N5O4/c1-12(23)25-8-7-24-11-22-10-19-14-15(22)20-17(18)21-16(14)26-9-13-5-3-2-4-6-13/h2-6,10H,7-9,11H2,1H3,(H2,18,20,21) | AYHLBXUEKDJCOL-UHFFFAOYSA-N | CC(=O)OCCOCN1C=NC2=C(OCC3=CC=CC=C3)N=C(N)N=C12 | C17H19N5O4 | null | null | 2-{[2-amino-6-(benzyloxy)-9H-purin-9-yl]methoxy}ethyl acetate | null | null | null |
InChI=1S/C9H17O/c1-8(6-5-7-10)9(2,3)4/h7-8H,1,5-6H2,2-4H3 | AYHNEXYVBKITSA-UHFFFAOYSA-N | CC(C)(C)C([CH2])CCC=O | C9H17O | CC(C)(C)C([CH2])CCC=O | null | 2-tert-butyl-5-oxopentyl | null | null | null |
InChI=1S/C40H25N3O2S/c44-46(45)35-23-13-11-21-30(35)38-36(46)25-34-37(29-20-10-12-22-33(29)43(34)28-18-8-3-9-19-28)39(38)40-41-31(26-14-4-1-5-15-26)24-32(42-40)27-16-6-2-7-17-27/h1-25H | AYHRVOVKPDDYCW-UHFFFAOYSA-N | O=[S]1(=O)C2=CC=CC=C2C2=C1C=C1N(C3=CC=CC=C3C1=C2C1=NC(=CC(=N1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 | C40H25N3O2S | null | null | 2-(4,6-diphenylpyrimidin-2-yl)-14-phenyl-10λ⁶-thia-14-azapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]icosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,10-dione | null | null | null |
InChI=1S/C19H18BrFN2O3/c1-12-3-5-13(6-4-12)15(8-18(24)26-11-25-2)16(9-22)14-7-17(21)19(20)23-10-14/h3-7,10,15-16H,8,11H2,1-2H3/t15-,16-/m1/s1 | AYHSENNBZKADKC-MNSHXRSISA-N | COCOC(=O)C[C@@H]([C@H](C#N)C1=CN=C(Br)C(F)=C1)C1=CC=C(C)C=C1 | C19H18BrFN2O3 | null | null | methoxymethyl (3S,4S)-4-(6-bromo-5-fluoropyridin-3-yl)-4-cyano-3-(4-methylphenyl)butanoate | null | null | null |
InChI=1S/C25H29F2N5O4/c1-14(20-21(25(20,2)3)16-10-8-12-19(34-5)22(16)35-6)28-36-13-17-15(23(26)27)9-7-11-18(17)32-24(33)31(4)29-30-32/h7-12,20-21,23H,13H2,1-6H3 | AYHSQALBUHRDLZ-UHFFFAOYSA-N | COC1=CC=CC(C2C(C(C)=NOCC3=C(C=CC=C3C(F)F)N3N=NN(C)C3=O)C2(C)C)=C1OC | C25H29F2N5O4 | null | null | 1-[3-(difluoromethyl)-2-{[({1-[3-(2,3-dimethoxyphenyl)-2,2-dimethylcyclopropyl]ethylidene}amino)oxy]methyl}phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C24H47BrO3Si/c1-16(2)29(17(3)4,18(5)6)28-23-15-21(25)14-22(27-20(8)19(7)26)24(23)12-10-9-11-13-24/h16-23,26H,9-15H2,1-8H3/t19-,20-,21+,22-,23-/m1/s1 | AYHSQUMTTXDXQW-XNBWIAOKSA-N | C[C@@H](O)[C@@H](C)O[C@@H]1C[C@H](Br)C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C11CCCCC1 | C24H47BrO3Si | CC(C)[Si](C(C)C)(C(C)C)OC1CC(CC(C12CCCCC2)OC(C)C(C)O)Br | (2R,3R)-3-[(1R,3S,5R)-3-bromo-5-tri(propan-2-yl)silyloxyspiro[5.5]undecan-1-yl]oxybutan-2-ol | (2R,3R)-3-{[(1R,3S,5R)-3-bromo-5-{[tris(propan-2-yl)silyl]oxy}spiro[5.5]undecan-1-yl]oxy}butan-2-ol | {"alternativeParents":["CHEMONTID:0003200","CHEMONTID:0001661","CHEMONTID:0003998","CHEMONTID:0001167","CHEMONTID:0001515","CHEMONTID:0004150","CHEMONTID:0001025"],"directParent":"CHEMONTID:0004479","intermediateNodes":["CHEMONTID:0004445"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homopolycyclic co... | null | null |
InChI=1S/C15H13Br3ClN3O4S/c1-6(2)22-15(24)9(12(13(19)21-22)27(3,25)26)14(23)20-8-5-4-7(16)10(17)11(8)18/h4-6H,1-3H3,(H,20,23) | AYHVUSSKUDTRQT-UHFFFAOYSA-N | CC(C)N1N=C(Cl)C(=C(C(=O)NC2=C(Br)C(Br)=C(Br)C=C2)C1=O)[S](C)(=O)=O | C15H13Br3ClN3O4S | null | null | 6-chloro-5-methanesulfonyl-3-oxo-2-(propan-2-yl)-N-(2,3,4-tribromophenyl)-2,3-dihydropyridazine-4-carboxamide | null | null | null |
InChI=1S/C18H26O4/c1-14(9-15(2)18(20)16(3)10-19)11-21-13-22-12-17-7-5-4-6-8-17/h4-9,14,16,19H,10-13H2,1-3H3/b15-9+/t14-,16-/m1/s1 | AYHXDYKSGJCWEC-WFPBRFIBSA-N | C[C@H](CO)C(=O)/C(=C/[C@@H](C)COCOCC1=CC=CC=C1)/C | C18H26O4 | CC(CO)C(=O)C(=CC(C)COCOCC1=CC=CC=C1)C | (E,2R,6R)-1-hydroxy-2,4,6-trimethyl-7-(phenylmethoxymethoxy)hept-4-en-3-one | (2R,4E,6R)-6-{[(benzyloxy)methoxy]methyl}-1-hydroxy-2,4-dimethylhept-4-en-3-one | null | null | null |
InChI=1S/C20H15ClF3N3O2/c1-12-4-2-3-5-14(12)15(7-19(28)29-11-20(22,23)24)16(8-25)13-6-17(21)18(9-26)27-10-13/h2-6,10,15-16H,7,11H2,1H3/t15-,16+/m1/s1 | AYIFAZVYVKQCGB-REIYMHPCSA-N | CC1=C(C=CC=C1)[C@@H](CC(=O)OCC(F)(F)F)[C@@H](C#N)C1=CN=C(C#N)C(Cl)=C1 | C20H15ClF3N3O2 | null | null | 2,2,2-trifluoroethyl (3S,4R)-4-(5-chloro-6-cyanopyridin-3-yl)-4-cyano-3-(2-methylphenyl)butanoate | null | null | null |
InChI=1S/C22H17Cl3F3N3O4/c1-10-6-12(4-5-13(10)23)35-11(2)20(33)29-16-8-17(15(25)7-14(16)24)31-19(32)9-18(22(26,27)28)30(3)21(31)34/h4-9,11H,1-3H3,(H,29,33) | AYIFUIQVKLRRAE-UHFFFAOYSA-N | CC(OC1=CC(C)=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(Cl)C(=C1)N1C(=O)C=C(N(C)C1=O)C(F)(F)F | C22H17Cl3F3N3O4 | null | null | 2-(4-chloro-3-methylphenoxy)-N-{2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenyl}propanamide | null | null | null |
InChI=1S/C27H28FN9O/c1-3-4-23(38)31-17-11-16(14-29-15-17)18-12-19-22(13-20(18)28)34-35-24(19)26-32-21-5-6-30-27(25(21)33-26)37-9-7-36(2)8-10-37/h5-6,11-15H,3-4,7-10H2,1-2H3,(H,31,38)(H,32,33)(H,34,35) | AYIGLBAJPMZLEH-UHFFFAOYSA-N | CCCC(=O)NC1=CN=CC(=C1)C2=C(C=C3C(=C2)C(=NN3)C4=NC5=C(N4)C=CN=C5N6CCN(CC6)C)F | C27H28FN9O | CCCC(=O)NC1=CN=CC(=C1)C2=C(C=C3C(=C2)C(=NN3)C4=NC5=C(N4)C=CN=C5N6CCN(CC6)C)F | N-[5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-yl]butanamide | N-(5-{6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl}pyridin-3-yl)butanamide | null | {"wo":1} | null |
InChI=1S/2C30H25N2.C14H11N2.Ir/c2*1-19-13-14-23-26-24(19)21-11-5-6-12-22(21)28-31-25(20-9-3-2-4-10-20)27(32(26)28)30-17-7-15-29(23,30)16-8-18-30;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h2*2-6,9-11,13-14H,7-8,15-18H2,1H3;2-7,9-10H,1H3;/q2*-1;-3;+5/i;;1D3; | AYIGOQFKFWBPAZ-ASTPDCTMSA-N | [N]12=C3N4C(C56C(CCC5)(CCC6)C5=C4C(=C(C)C=C5)C4=C3[C-]([Ir+5]113=5[N]6=C7N8C(C9%10C(CCC9)(CCC%10)C9=C8C(=C(C)C=C9)C8=C7[C-]1=CC=C8)=C6C1=CC=CC=C1)=CC=C4)=C2C1=CC=CC=C1.C([2H])([2H])([2H])N1C2=CC=CC=C2N(C2=CC=CC=[C-]32)[C--]=51 | C74H61IrN6 | null | null | null | null | null | null |
InChI=1S/C20H20ClFN2O4/c1-4-13-5-8-17(16(22)9-13)24-12-23-14-6-7-15(21)18(10-14)28-19(11-26-2)20(25)27-3/h5-12H,4H2,1-3H3,(H,23,24)/b19-11- | AYIHZTCBJYONKO-ODLFYWEKSA-N | CCC1=CC(F)=C(NC=NC2=CC=C(Cl)C(O\C(=C/OC)C(=O)OC)=C2)C=C1 | C20H20ClFN2O4 | null | null | methyl (2Z)-2-[2-chloro-5-({[N-(4-ethyl-2-fluorophenyl)amino]methylidene}amino)phenoxy]-3-methoxyprop-2-enoate | null | null | null |
InChI=1S/C11H9NO2/c1-14-10-4-5-11-8(6-10)2-3-9(7-13)12-11/h2-7H,1H3 | AYIIFDAAXPMDAG-UHFFFAOYSA-N | COC1=CC2=C(C=C1)N=C(C=O)C=C2 | C11H9NO2 | COC1=CC2=C(C=C1)N=C(C=C2)C=O | 6-methoxyquinoline-2-carbaldehyde | 6-methoxyquinoline-2-carbaldehyde | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002212","CHEMONTID:0000138","CHEMONTID:0003213","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Quinoline","Anisole","2-pyridine carboxaldehyde","Alkyl ... | {"jp":4,"wo":6,"cn":1,"ep":3,"gb":1,"ca":2,"us":10} | null |
InChI=1S/C27H29F3N4O2S/c1-7-18-21(15(2)3)14-37-25(18)19-11-17(5)24(12-16(19)4)36-13-20-22(27(28,29)30)9-8-10-23(20)34-26(35)33(6)31-32-34/h8-12,14-15H,7,13H2,1-6H3 | AYINCWOIDKXEEX-UHFFFAOYSA-N | CCC1=C(SC=C1C(C)C)C1=CC(C)=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1C | C27H29F3N4O2S | null | null | 1-[2-({4-[3-ethyl-4-(propan-2-yl)thiophen-2-yl]-2,5-dimethylphenoxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C20H12ClF9N6O4S/c1-2-41(38,39)16-14(32-13-6-12(21)31-8-35(13)16)36-15(37)10-4-3-9(5-11(10)33-34-36)40-7-17(22,23)18(24,25)19(26,27)20(28,29)30/h3-6,8H,2,7H2,1H3 | AYIOUBIHBYWZFZ-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=C(Cl)N=CN12)N1N=NC2=CC(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC=C2C1=O | C20H12ClF9N6O4S | null | null | 3-[7-chloro-3-(ethanesulfonyl)imidazo[1,2-c]pyrimidin-2-yl]-7-[(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxy]-3,4-dihydro-1,2,3-benzotriazin-4-one | null | null | null |
InChI=1S/C12H20O2/c1-9-8-10(9)12(11(13)14-2)6-4-3-5-7-12/h9-10H,3-8H2,1-2H3/t9-,10-/m1/s1 | AYIPOOZHERMRJV-NXEZZACHSA-N | COC(=O)C1(CCCCC1)[C@@H]1C[C@H]1C | C12H20O2 | COC(=O)C1(CCCCC1)C1CC1C | methyl 1-[(1R,2R)-2-methylcyclopropyl]cyclohexane-1-carboxylate | methyl 1-[(1R,2R)-2-methylcyclopropyl]cyclohexane-1-carboxylate | null | null | null |
InChI=1S/C14H21NO4/c1-6-7-11(16)12-8-15(10(2)9-18-12)13(17)19-14(3,4)5/h10,12H,8-9H2,1-5H3/t10-,12+/m1/s1 | AYISICPTYOLIIQ-PWSUYJOCSA-N | CC#CC(=O)[C@@H]1CN([C@@H](CO1)C)C(=O)OC(C)(C)C | C14H21NO4 | CC#CC(=O)C1CN(C(CO1)C)C(=O)OC(C)(C)C | tert-butyl (2S,5R)-2-but-2-ynoyl-5-methylmorpholine-4-carboxylate | tert-butyl (2S,5R)-2-(but-2-ynoyl)-5-methylmorpholine-4-carboxylate | null | null | null |
InChI=1S/C18H14BrCl3N2O2/c1-3-24-18(26-17-14(19)6-10(20)7-16(17)22)13(9-23-24)12-5-4-11(25-2)8-15(12)21/h4-9H,3H2,1-2H3 | AYIUXSKLINRWJU-UHFFFAOYSA-N | CCN1N=CC(=C1OC1=C(Br)C=C(Cl)C=C1Cl)C1=C(Cl)C=C(OC)C=C1 | C18H14BrCl3N2O2 | null | null | 5-(2-bromo-4,6-dichlorophenoxy)-4-(2-chloro-4-methoxyphenyl)-1-ethyl-1H-pyrazole | null | null | null |
InChI=1S/C32H29NO2S/c1-2-24(25-15-7-3-8-16-25)23-29(34)33-30(26-17-9-4-10-18-26)32(35-31(33)36,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,24,30H,2,23H2,1H3/t24-,30+/m0/s1 | AYIXFVNLRIBXNN-QABMSTFYSA-N | CC[C@@H](CC(=O)N1[C@H](C2=CC=CC=C2)C(OC1=S)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 | C32H29NO2S | null | null | (3S)-3-phenyl-1-[(4R)-4,5,5-triphenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]pentan-1-one | null | null | null |
InChI=1S/C17H18N6OS/c25-17-23(20-16(24-17)14-1-5-18-6-2-14)13-21-9-11-22(12-10-21)15-3-7-19-8-4-15/h1-8H,9-13H2 | AYJCPAPHKKJORL-UHFFFAOYSA-N | S=C1OC(=NN1CN1CCN(CC1)C1=CC=NC=C1)C1=CC=NC=C1 | C17H18N6OS | null | null | 5-(pyridin-4-yl)-3-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}-2,3-dihydro-1,3,4-oxadiazole-2-thione | null | null | null |
InChI=1S/2C4H12N2.2CH4O.Cu/c2*1-6(2)4-3-5;2*1-2;/h2*3-5H2,1-2H3;2*2H,1H3;/q;;;;+2 | AYJCRGAFLVMAOC-UHFFFAOYSA-N | C[OH][Cu++]12([NH2]CC[N]1(C)C)([NH2]CC[N]2(C)C)[OH]C | C10H32CuN4O2 | null | null | null | null | null | null |
InChI=1S/C16H17N3O3S/c1-13(20)17-11-15-7-9-16(10-8-15)23(21,22)19-18-12-14-5-3-2-4-6-14/h2-10,12,19H,11H2,1H3,(H,17,20) | AYJFVUQTJCODQU-UHFFFAOYSA-N | CC(=O)NCC1=CC=C(C=C1)[S](=O)(=O)NN=CC1=CC=CC=C1 | C16H17N3O3S | CC(=O)NCC1=CC=C(C=C1)S(=O)(=O)NN=CC2=CC=CC=C2 | N-[[4-[(benzylideneamino)sulfamoyl]phenyl]methyl]acetamide | N-({4-[N'-(phenylmethylidene)hydrazinesulfonyl]phenyl}methyl)acetamide | {"alternativeparents":["CHEMONTID:0004233","CHEMONTID:0002959","CHEMONTID:0003138","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0000031","intermediatenodes":[],"kingdom":... | null | null |
InChI=1S/C20H19N7/c1-2-27-10-9-19(23-27)26-12-15-8-7-14(11-16(15)13-26)17-5-3-4-6-18(17)20-21-24-25-22-20/h3-11H,2,12-13H2,1H3,(H,21,22,24,25) | AYJLAICCRSNACR-UHFFFAOYSA-N | null | C20H19N7 | null | 2-(1-ethylpyrazol-3-yl)-5-[2-(2H-tetrazol-5-yl)phenyl]-1,3-dihydroisoindole | 2-(1-ethyl-1H-pyrazol-3-yl)-5-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-isoindole | null | null | null |
InChI=1S/C16H19NO2S/c18-11-9-17(10-12-19)14-5-4-8-16(13-14)20-15-6-2-1-3-7-15/h1-8,13,18-19H,9-12H2 | AYJPANHMSRPLAE-UHFFFAOYSA-N | OCCN(CCO)C1=CC(SC2=CC=CC=C2)=CC=C1 | C16H19NO2S | null | null | 2-[(2-hydroxyethyl)[3-(phenylsulfanyl)phenyl]amino]ethan-1-ol | null | null | null |
InChI=1S/C25H27NO/c1-2-25-15-9-14-20-21(18-10-5-3-6-11-18)22(19-12-7-4-8-13-19)24(27)26(17-16-25)23(20)25/h3-8,10-13,21-22H,2,9,14-17H2,1H3/t21-,22-,25+/m1/s1 | AYJPZKUCFXOROO-RQTOMXEWSA-N | CC[C@]12CCN3C1=C(CCC2)[C@H]([C@H](C3=O)C1=CC=CC=C1)C1=CC=CC=C1 | C25H27NO | CCC12CCN3C1=C(CCC2)C(C(C3=O)C1=CC=CC=C1)C1=CC=CC=C1 | null | (4S,9R,10S)-4-ethyl-9,10-diphenyl-1-azatricyclo[6.3.1.0⁴,¹²]dodec-8(12)-en-11-one | null | null | null |
InChI=1S/C30H29F4N5O3/c1-19-7-5-8-20(15-19)17-42-35-28(21-9-3-4-10-21)22-13-14-27(24(16-22)30(32,33)34)41-18-23-25(31)11-6-12-26(23)39-29(40)38(2)36-37-39/h5-8,11-16,21H,3-4,9-10,17-18H2,1-2H3 | AYJSRNKCNPVTEC-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C(=NOCC2=CC(C)=CC=C2)C2CCCC2)C(F)(F)F)C(F)=CC=C1 | C30H29F4N5O3 | null | null | 1-[2-({4-[cyclopentyl({[(3-methylphenyl)methoxy]imino})methyl]-2-(trifluoromethyl)phenoxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C14H15NO3/c1-10-4-3-9-18-14(11(10)2)12-5-7-13(8-6-12)15(16)17/h5-8,14H,1-4,9H2 | AYJVOVHNTDXEKU-UHFFFAOYSA-N | C=C1CCCOC(C2=CC=C(C=C2)[N](=O)=O)C1=C | C14H15NO3 | C=C1CCCOC(C1=C)C2=CC=C(C=C2)[N+](=O)[O-] | 3,4-dimethylidene-2-(4-nitrophenyl)oxepane | 3,4-dimethylidene-2-(4-nitrophenyl)oxepane | {"alternativeparents":["CHEMONTID:0004612","CHEMONTID:0001729","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0001508","CHEMONTID:0001167","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0000036","intermediate... | null | null |
InChI=1S/C54H42N4/c1-35-37(3)51(46-27-17-26-45(32-46)47-33-48(39-18-9-5-10-19-39)55-49(34-47)40-20-11-6-12-21-40)38(4)36(2)50(35)41-28-30-44(31-29-41)54-57-52(42-22-13-7-14-23-42)56-53(58-54)43-24-15-8-16-25-43/h5-34H,1-4H3 | AYJVQMLCHAUZQD-UHFFFAOYSA-N | CC1=C(C)C(C2=CC=CC(=C2)C2=CC(=NC(=C2)C2=CC=CC=C2)C2=CC=CC=C2)=C(C)C(C)=C1C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1 | C54H42N4 | null | null | 2-{4'-[3-(2,6-diphenylpyridin-4-yl)phenyl]-2',3',5',6'-tetramethyl-[1,1'-biphenyl]-4-yl}-4,6-diphenyl-1,3,5-triazine | null | null | null |
InChI=1S/C31H33N5O4/c37-29-12-11-27(30(38)34-29)36-18-22-16-24(9-10-25(22)31(36)39)40-28-20-35(19-23-8-4-5-14-32-23)15-13-26(28)33-17-21-6-2-1-3-7-21/h1-10,14,16,26-28,33H,11-13,15,17-20H2,(H,34,37,38)/t26-,27?,28-/m0/s1 | AYJWBEBLKZUYGC-PWIAJNGGSA-N | O=C1N(CC2=CC(O[C@H]3CN(CC4=CC=CC=N4)CC[C@@H]3NCC3=CC=CC=C3)=CC=C12)C1CCC(=O)NC1=O | C31H33N5O4 | O=C1N(CC2=CC(OC3CN(CC4=CC=CC=N4)CCC3NCC3=CC=CC=C3)=CC=C12)C1CCC(=O)NC1=O | null | 3-(5-{[(3S,4S)-4-(benzylamino)-1-[(pyridin-2-yl)methyl]piperidin-3-yl]oxy}-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione | null | null | null |
InChI=1S/C64H44N2/c1-3-17-45(18-4-1)46-33-35-47(36-34-46)48-37-41-52(42-38-48)65(61-30-12-9-24-55(61)50-19-5-2-6-20-50)53-43-39-51(40-44-53)56-27-16-29-60(57-28-15-22-49-21-7-8-23-54(49)57)64(56)66-62-31-13-10-25-58(62)59-26-11-14-32-63(59)66/h1-44H | AYJXBDUZHWGWSS-UHFFFAOYSA-N | C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=CC(C2=CC=CC3=C2C=CC=C3)=C1N1C2=CC=CC=C2C2=CC=CC=C12)C1=C(C=CC=C1)C1=CC=CC=C1 | C64H44N2 | C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=CC(C2=CC=CC3=C2C=CC=C3)=C1N1C2=CC=CC=C2C2=CC=CC=C12)C1=C(C=CC=C1)C1=CC=CC=C1 | null | N-{[1,1'-biphenyl]-2-yl}-2'-(9H-carbazol-9-yl)-3'-(naphthalen-1-yl)-N-{4'-phenyl-[1,1'-biphenyl]-4-yl}-[1,1'-biphenyl]-4-amine | null | null | null |
InChI=1S/C26H29ClN6O3/c1-15(2)24-16(3)32(28-25(24)17-9-10-17)18-11-12-23(20(27)13-18)36-14-19-21(7-6-8-22(19)35-5)33-26(34)31(4)29-30-33/h6-8,11-13,15,17H,9-10,14H2,1-5H3 | AYJZMPAJEIPNPJ-UHFFFAOYSA-N | COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C=C1)N1N=C(C2CC2)C(C(C)C)=C1C | C26H29ClN6O3 | null | null | 1-[2-({2-chloro-4-[3-cyclopropyl-5-methyl-4-(propan-2-yl)-1H-pyrazol-1-yl]phenoxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C19H14Br2FN7O/c1-10-13(9-28(2)26-10)19(30)25-15-4-3-11(22)7-12(15)14-5-6-16(18(21)24-14)29-23-8-17(20)27-29/h3-9H,1-2H3,(H,25,30) | AYJZRUTYNASRPR-UHFFFAOYSA-N | CN1C=C(C(=O)NC2=C(C=C(F)C=C2)C2=CC=C(N3N=CC(Br)=N3)C(Br)=N2)C(C)=N1 | C19H14Br2FN7O | CN1C=C(C(=O)NC2=C(C=C(F)C=C2)C2=CC=C(N3N=CC(Br)=N3)C(Br)=N2)C(C)=N1 | null | N-{2-[6-bromo-5-(4-bromo-2H-1,2,3-triazol-2-yl)pyridin-2-yl]-4-fluorophenyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C16H16ClFN2O4S/c1-2-3-4-7-16(21)13-12(23-15-19-8-10(17)9-20-15)6-5-11(18)14(13)25(22)24-16/h5-6,8-9,21H,2-4,7H2,1H3 | AYKDGMMRWCTFBY-UHFFFAOYSA-N | CCCCCC1(O)O[S](=O)C2=C(F)C=CC(OC3=NC=C(Cl)C=N3)=C12 | C16H16ClFN2O4S | null | null | 4-[(5-chloropyrimidin-2-yl)oxy]-7-fluoro-3-hydroxy-3-pentyl-3H-2,1λ⁴-benzoxathiol-1-one | null | null | null |
InChI=1S/C14H14O2/c1-2-3-4-5-6-8-11-14(16)12-9-7-10-13-15/h1,14-16H,7,9-10,12-13H2 | AYKFZBBTNCZHCA-UHFFFAOYSA-N | OCCCCCC(O)C#CC#CC#CC#C | C14H14O2 | null | null | tetradeca-7,9,11,13-tetrayne-1,6-diol | null | null | null |
InChI=1S/C34H45Br2N7O3/c35-27-19-23(20-28(36)31(27)37)21-30(32(44)41-15-9-25(10-16-41)40-13-5-1-2-6-14-40)39-33(45)42-17-11-26(12-18-42)43-22-24-7-3-4-8-29(24)38-34(43)46/h3-4,7-8,19-20,25-26,30H,1-2,5-6,9-18,21-22,37H2,(H,38,46)(H,39,45) | AYKGNUVGWYGLJY-UHFFFAOYSA-N | NC1=C(Br)C=C(CC(NC(=O)N2CCC(CC2)N2CC3=CC=CC=C3NC2=O)C(=O)N2CCC(CC2)N2CCCCCC2)C=C1Br | C34H45Br2N7O3 | null | null | N-[3-(4-amino-3,5-dibromophenyl)-1-[4-(azepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,2,3,4-tetrahydroquinazolin-3-yl)piperidine-1-carboxamide | null | null | null |
InChI=1S/C17H14N2S/c1-11-15-7-13(9-18)14(10-19)8-16(15)17(20-11)12-5-3-2-4-6-12/h2-6,13-14H,7-8H2,1H3/t13-,14-/m1/s1 | AYKJBYZPDBDXAW-ZIAGYGMSSA-N | CC1=C2C[C@H](C#N)[C@H](CC2=C(S1)C1=CC=CC=C1)C#N | C17H14N2S | CC1=C2CC(C#N)C(CC2=C(S1)C1=CC=CC=C1)C#N | null | (5S,6S)-1-methyl-3-phenyl-4,5,6,7-tetrahydro-2-benzothiophene-5,6-dicarbonitrile | null | null | null |
InChI=1S/C29H30F3N7O2/c1-36-10-12-37(13-11-36)25-16-26(41-2)20(15-22(25)32)29(40)34-23-17-33-39-9-7-27(35-28(23)39)38-8-3-4-24(38)19-14-18(30)5-6-21(19)31/h5-7,9,14-17,24H,3-4,8,10-13H2,1-2H3,(H,34,40) | AYKJCZXPRHZOKI-UHFFFAOYSA-N | COC1=C(C=C(F)C(=C1)N1CCN(C)CC1)C(=O)NC1=C2N=C(C=CN2N=C1)N1CCCC1C1=C(F)C=CC(F)=C1 | C29H30F3N7O2 | CN1CCN(CC1)C2=C(C=C(C(=C2)OC)C(=O)NC3=C4N=C(C=CN4N=C3)N5CCCC5C6=C(C=CC(=C6)F)F)F | ~{N}-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)benzamide | N-{5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl}-5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)benzamide | null | null | null |
InChI=1S/C25H24N2O2/c1-18-11-13-20(14-12-18)23-16-22(27(28)29)17-25-24(23)15-21(26-25)10-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,11-17,26H,5-6,9-10H2,1H3 | AYKLAPCCGVOYID-UHFFFAOYSA-N | CC1=CC=C(C=C1)C1=C2C=C(CCCCC3=CC=CC=C3)NC2=CC(=C1)[N](=O)=O | C25H24N2O2 | null | null | 4-(4-methylphenyl)-6-nitro-2-(4-phenylbutyl)-1H-indole | null | null | null |
InChI=1S/C51H32N4S/c1-3-13-35(14-4-1)49-52-50(36-15-5-2-6-16-36)54-51(53-49)37-27-25-33(26-28-37)39-19-12-24-46-47(39)43-21-11-20-40(48(43)56-46)34-29-31-38(32-30-34)55-44-22-9-7-17-41(44)42-18-8-10-23-45(42)55/h1-32H/i7D,8D,17D,18D,22D,23D | AYKMJXCDQIGLFH-HLFWDVJFSA-N | [2H]C1=CC([2H])=C2N(C3=C([2H])C=C([2H])C([2H])=C3C2=C1[2H])C1=CC=C(C=C1)C1=C2SC3=CC=CC(=C3C2=CC=C1)C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1 | C51H32N4S | [2H]C1=CC([2H])=C2N(C3=C([2H])C=C([2H])C([2H])=C3C2=C1[2H])C1=CC=C(C=C1)C1=C2SC3=CC=CC(=C3C2=CC=C1)C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1 | null | 9-(4-{13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)(1,3,4,5,6,8-²H₆)-9H-carbazole | null | null | null |
InChI=1S/C20H17N3S/c1-15-11-13-17(14-12-15)24-20(16-7-3-2-4-8-16)23-19-10-6-5-9-18(19)21-22-23/h2-14,20H,1H3 | AYKPYUZBIOLNPR-UHFFFAOYSA-N | CC1=CC=C(SC(N2N=NC3=CC=CC=C23)C2=CC=CC=C2)C=C1 | C20H17N3S | CC1=CC=C(C=C1)SC(C2=CC=CC=C2)N3C4=CC=CC=C4N=N3 | 1-[(4-methylphenyl)sulfanyl-phenylmethyl]benzotriazole | 1-{[(4-methylphenyl)sulfanyl](phenyl)methyl}-1H-1,2,3-benzotriazole | {"alternativeParents":["CHEMONTID:0002359","CHEMONTID:0001091","CHEMONTID:0003863","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000315","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat... | null | null |
InChI=1S/C23H42N8O8/c1-11(2)8-14(20(36)30-13(22(38)39)6-5-7-27-23(25)26)29-16(32)10-28-19(35)15(9-17(33)34)31-21(37)18(24)12(3)4/h11-15,18H,5-10,24H2,1-4H3,(H,28,35)(H,29,32)(H,30,36)(H,31,37)(H,33,34)(H,38,39)(H4,25,26,27)/t13-,14-,15-,18-/m0/s1 | AYKQFBVJZPHNQT-XSWJXKHESA-N | CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O | C23H42N8O8 | CC(C)CC(NC(=O)CNC(=O)C(CC(O)=O)NC(=O)C(N)C(C)C)C(=O)NC(CCCNC(N)=N)C(O)=O | null | (2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-carboxypropanamido]acetamido}-4-methylpentanamido]-5-carbamimidamidopentanoic acid | null | null | null |
InChI=1S/C22H24ClFN4O/c23-16-8-9-17-18(19(16)24)22(14-6-7-14,11-10-13-4-5-13)12-28(15-2-1-3-15)21(26-17)27-20(25)29/h8-9,13-15H,1-7,12H2,(H3,25,26,27,29)/t22-/m0/s1 | AYKVSJXCBLFQKG-QFIPXVFZSA-N | NC(=O)NC1=NC2=CC=C(Cl)C(F)=C2[C@](CN1C1CCC1)(C#CC1CC1)C1CC1 | C22H24ClFN4O | NC(=O)NC1=NC2=CC=C(Cl)C(F)=C2C(CN1C1CCC1)(C#CC1CC1)C1CC1 | null | [(5R)-7-chloro-3-cyclobutyl-5-cyclopropyl-5-(2-cyclopropylethynyl)-6-fluoro-4,5-dihydro-3H-1,3-benzodiazepin-2-yl]urea | null | null | null |
InChI=1S/C24H24ClN5O4/c1-4-14-12-16(22-26-23(32-3)21(25)34-22)10-11-20(14)33-13-18-17(15-8-9-15)6-5-7-19(18)30-24(31)29(2)27-28-30/h5-7,10-12,15H,4,8-9,13H2,1-3H3 | AYKVWLMHDZSGMC-UHFFFAOYSA-N | CCC1=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=CC(=C1)C1=NC(OC)=C(Cl)O1 | C24H24ClN5O4 | null | null | 1-(2-{[4-(5-chloro-4-methoxy-1,3-oxazol-2-yl)-2-ethylphenoxy]methyl}-3-cyclopropylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C22H22ClNO2/c1-4-24(5-2)22(25)20-14-19(15-10-12-16(23)13-11-15)17-8-6-7-9-18(17)21(20)26-3/h6-14H,4-5H2,1-3H3 | AYKXDXAMNHGAQZ-UHFFFAOYSA-N | CCN(CC)C(=O)C1=C(OC)C2=C(C=CC=C2)C(=C1)C1=CC=C(Cl)C=C1 | C22H22ClNO2 | null | null | 4-(4-chlorophenyl)-N,N-diethyl-1-methoxynaphthalene-2-carboxamide | null | null | null |
InChI=1S/Mo.2H2O.O.Sn/h;2*1H2;;/p-1 | AYKZIGWSSIPHDR-UHFFFAOYSA-M | [O].O.[OH-].[Mo].[Sn] | H3MoO3Sn | null | null | hydrate molybdenum oxidanylidene tin hydroxide | null | null | null |
InChI=1S/C22H20BrN3O5/c1-29-7-8-31-20(27)10-17(16-6-4-3-5-14(16)11-24)19(12-25)15-9-18(22(28)30-2)21(23)26-13-15/h3-6,9,13,17,19H,7-8,10H2,1-2H3/t17-,19+/m1/s1 | AYLBHSOZXPRYKL-ZSFWTHPBSA-N | COCCOC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(Br)C(=C1)C(=O)OC)C1=C(C=CC=C1)C#N | C22H20BrN3O5 | null | null | methyl 2-bromo-5-[(1R,2S)-1-cyano-2-(2-cyanophenyl)-4-(2-methoxyethoxy)-4-oxobutyl]pyridine-3-carboxylate | null | null | null |
InChI=1S/C21H16F3N5O/c22-17-2-1-3-18(23)16(17)12-30-28-20(11-29-14-25-13-27-29)19-5-4-15(10-26-19)6-7-21(24)8-9-21/h1-5,10,13-14H,8-9,11-12H2 | AYLDOGUPCVTIQF-UHFFFAOYSA-N | FC1=CC=CC(F)=C1CON=C(CN1C=NC=N1)C1=CC=C(C=N1)C#CC1(F)CC1 | C21H16F3N5O | null | null | [(2,6-difluorophenyl)methoxy](1-{5-[2-(1-fluorocyclopropyl)ethynyl]pyridin-2-yl}-2-(1H-1,2,4-triazol-1-yl)ethylidene)amine | null | null | null |
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