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/C94H147N21O29/c1-48(2)39-63(106-81(130)58(17-11-13-35-95)102-79(128)57(97)42-53-21-25-55(117)26-22-53)84(133)109-66(41-50(5)6)92(141)115-38-16-20-70(115)89(138)104-61(31-34-75(124)125)83(132)110-67(43-54-23-27-56(118)28-24-54)93(142)114-37-15-19-69(114)88(137)100-46-73(121)112-77(51(7)8)90(139)108-64(40-49(3)4... | ADKPVTXPTMHOQB-SEGHDBEBSA-N | CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=... | C94H147N21O29 | null | null | (2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]hexanamido]-4-methylpentanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanamido]-3-(4-hydroxyphenyl)propanoyl]pyrr... | null | null | null |
InChI=1S/C24H30N2O4S/c1-7-8-9-10-16(2)30-23-19(15-25-26(23)6)22(27)18-11-12-20-21(17(18)3)24(4,5)13-14-31(20,28)29/h11-12,15-16H,7-8,13-14H2,1-6H3 | ADKQGUSUBUPJTC-UHFFFAOYSA-N | CCCC#CC(C)OC1=C(C=NN1C)C(=O)C1=CC=C2C(=C1C)C(C)(C)CC[S]2(=O)=O | C24H30N2O4S | null | null | 6-[5-(hept-3-yn-2-yloxy)-1-methyl-1H-pyrazole-4-carbonyl]-4,4,5-trimethyl-3,4-dihydro-2H-1λ⁶-benzothiopyran-1,1-dione | null | null | null |
InChI=1S/C9H10O3/c1-5-3-2-4-6-7(10)9(11)12-8(5)6/h6H,2-4H2,1H3 | ADKREBGDIMKBBV-UHFFFAOYSA-N | CC1=C2OC(=O)C(=O)C2CCC1 | C9H10O3 | CC1=C2C(CCC1)C(=O)C(=O)O2 | 7-methyl-3a,4,5,6-tetrahydro-1-benzofuran-2,3-dione | 7-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-2,3-dione | null | null | null |
InChI=1S/C26H32Cl2N4S/c1-19-5-4-11-32(18-19)24(20-8-9-22(27)23(28)17-20)10-12-30-13-15-31(16-14-30)26-21-6-2-3-7-25(21)33-29-26/h2-3,6-9,17,19,24H,4-5,10-16,18H2,1H3 | ADKXAWBWLYZPOH-UHFFFAOYSA-N | CC1CCCN(C1)C(CCN2CCN(CC2)C3=NSC4=CC=CC=C43)C5=CC(=C(C=C5)Cl)Cl | C26H32Cl2N4S | CC1CCCN(C1)C(CCN2CCN(CC2)C3=NSC4=CC=CC=C43)C5=CC(=C(C=C5)Cl)Cl | 3-[4-[3-(3,4-dichlorophenyl)-3-(3-methylpiperidin-1-yl)propyl]piperazin-1-yl]-1,2-benzothiazole | 3-{4-[3-(3,4-dichlorophenyl)-3-(3-methylpiperidin-1-yl)propyl]piperazin-1-yl}-1,2-benzothiazole | {"alternativeParents":["CHEMONTID:0000311","CHEMONTID:0002564","CHEMONTID:0003901","CHEMONTID:0003357","CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0002329","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"... | null | null |
InChI=1S/C19H30O2/c20-18-10-8-6-4-2-1-3-5-7-9-11-19(21)17-14-12-16(18)13-15-17/h12-15,18-21H,1-11H2/t18-,19+ | ADLANYPUVGGREV-KDURUIRLSA-N | O[C@H]1CCCCCCCCCCC[C@@H](O)C2=CC=C1C=C2 | C19H30O2 | OC1CCCCCCCCCCCC(O)C2=CC=C1C=C2 | null | (2R,14S)-bicyclo[13.2.2]nonadeca-1(17),15,18-triene-2,14-diol | null | null | null |
InChI=1S/C21H21Br2NS2/c1-15(14-16-10-11-16)26-20(24-17-6-3-2-4-7-17)12-13-25-19-9-5-8-18(22)21(19)23/h2-9,12-13,15-16H,10-11,14H2,1H3/b13-12+,24-20? | ADLDYNROTVQUNA-VEMMKOLMSA-N | CC(CC1CC1)SC(\C=C\SC1=C(Br)C(Br)=CC=C1)=NC1=CC=CC=C1 | C21H21Br2NS2 | null | null | (2E)-1-[(1-cyclopropylpropan-2-yl)sulfanyl]-3-[(2,3-dibromophenyl)sulfanyl]-N-phenylprop-2-en-1-imine | null | null | null |
InChI=1S/C21H22Cl2N2O4/c1-5-25-19(26)18(16(11-24-25)28-20(27)29-21(2,3)4)17-14-10-13(22)8-6-12(14)7-9-15(17)23/h6,8,10-11H,5,7,9H2,1-4H3 | ADLJWXJEHVPEOR-UHFFFAOYSA-N | CCN1N=CC(OC(=O)OC(C)(C)C)=C(C1=O)C1=C(Cl)CCC2=CC=C(Cl)C=C12 | C21H22Cl2N2O4 | null | null | tert-butyl 5-(2,7-dichloro-3,4-dihydronaphthalen-1-yl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl carbonate | null | null | null |
InChI=1S/C20H19ClF3N5O4S/c1-34(31,32)9-3-7-25-18-11-13(10-17(21)29(18)30)16-6-8-26-19(28-16)27-14-4-2-5-15(12-14)33-20(22,23)24/h2,4-6,8,10-12,25H,3,7,9H2,1H3,(H,26,27,28) | ADLPAUXGJUCMFG-UHFFFAOYSA-N | C[S](=O)(=O)CCCNC1=CC(=CC(Cl)=[N]1=O)C1=NC(NC2=CC(OC(F)(F)F)=CC=C2)=NC=C1 | C20H19ClF3N5O4S | null | null | 2-chloro-6-[(3-methanesulfonylpropyl)amino]-4-(2-{[3-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)-1λ⁵-pyridin-1-one | null | null | null |
InChI=1S/2C9H8O2.Hg/c2*10-9(11)7-6-8-4-2-1-3-5-8;/h2*1-7H,(H,10,11); | ADLSCVOABSTUNC-UHFFFAOYSA-N | OC(=O)C=CC1=CC=CC=C1.OC(=O)C=CC1=CC=CC=C1.[Hg] | C18H16HgO4 | null | null | bis(3-phenylprop-2-enoic acid) mercury | null | null | null |
InChI=1S/C8H6N2OS3/c11-8-10(7(12)5-14-8)9-3-6-1-2-13-4-6/h1-4H,5H2 | ADLSVBGECZVRLY-UHFFFAOYSA-N | O=C1SCC(=S)N1N=CC1=CSC=C1 | C8H6N2OS3 | null | null | 4-sulfanylidene-3-{[(thiophen-3-yl)methylidene]amino}-1,3-thiazolidin-2-one | null | null | null |
InChI=1S/C26H23F11O2/c1-2-3-4-13-5-7-14(8-6-13)15-9-17(27)21(18(28)10-15)25(34,35)38-16-11-19(29)22(20(30)12-16)39-26(36,37)23(31)24(32)33/h9-14H,2-8H2,1H3/t13-,14- | ADLUBZJFCSEWCL-HDJSIYSDSA-N | CCCC[C@H]1CC[C@@H](CC1)C1=CC(F)=C(C(F)=C1)C(F)(F)OC1=CC(F)=C(OC(F)(F)C(F)=C(F)F)C(F)=C1 | C26H23F11O2 | null | null | 2-({3,5-difluoro-4-[(1,1,2,3,3-pentafluoroprop-2-en-1-yl)oxy]phenoxy}difluoromethyl)-1,3-difluoro-5-[(1s,4r)-4-butylcyclohexyl]benzene | null | null | null |
InChI=1S/C17H19N7O2S/c1-25-13-2-4-18-16(20-13)22-17-21-14-11-6-19-23-15(11)24(5-3-12(14)27-17)7-10-8-26-9-10/h2,4,6,10H,3,5,7-9H2,1H3,(H,19,23)(H,18,20,21,22) | ADMALZXVQOXMLO-UHFFFAOYSA-N | COC1=NC(NC2=NC3=C(CCN(CC4COC4)C4=C3C=NN4)S2)=NC=C1 | C17H19N7O2S | COC1=NC(=NC=C1)NC2=NC3=C(S2)CCN(C4=C3C=NN4)CC5COC5 | null | N-(4-methoxypyrimidin-2-yl)-9-[(oxetan-3-yl)methyl]-5-thia-3,9,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-1(10),2(6),3,12-tetraen-4-amine | {"alternativeParents":["CHEMONTID:0000069","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0004003","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0000070","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003901","intermediateNodes":["CHEMONTID:0002452",... | {"us":1} | null |
InChI=1S/C57H76N8O14S/c1-36(2)31-47(55(73)74)63-52(70)45(32-38-15-9-7-10-16-38)62-54(72)48(34-66)64-53(71)46(33-39-22-24-41(25-23-39)78-35-40-17-11-8-12-18-40)61-50(68)43(19-13-14-30-59-80(76,77)42-26-20-37(3)21-27-42)60-51(69)44(28-29-49(58)67)65-56(75)79-57(4,5)6/h7-12,15-18,20-27,36,43-48,59,66H,13-14,19,28-35H2,1-6... | ADMBOBIVFKKPOJ-RYICAFHUSA-N | CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(OCC2=CC=CC=C2)C=C1)NC(=O)[C@H](CCCCN[S](=O)(=O)C1=CC=C(C)C=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(O)=O | C57H76N8O14S | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-3-[4-(benzyloxy)phenyl]-2-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-carbamoylbutanamido]-6-(4-methylbenzenesulfonamido)hexanamido]propanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-4-methylpentanoic acid | null | null | null |
InChI=1S/C23H23Cl3N4O3/c24-15-5-7-20(14(10-15)11-22(31)32)30-21(17-6-4-16(25)12-18(17)26)13-19(27-30)23(33)28-29-8-2-1-3-9-29/h4-7,10,12,21H,1-3,8-9,11,13H2,(H,28,33)(H,31,32) | ADMBZACNGXTBKK-UHFFFAOYSA-N | OC(=O)CC1=C(C=CC(Cl)=C1)N1N=C(CC1C1=C(Cl)C=C(Cl)C=C1)C(=O)NN1CCCCC1 | C23H23Cl3N4O3 | null | null | 2-{5-chloro-2-[5-(2,4-dichlorophenyl)-3-[(piperidin-1-yl)carbamoyl]-4,5-dihydro-1H-pyrazol-1-yl]phenyl}acetic acid | null | null | null |
InChI=1S/C29H40ClFN4O/c1-20(2)26-17-32-12-13-33(26)18-21-6-8-22(9-7-21)27-19-34(28(36)29(3,4)5)14-15-35(27)25-11-10-23(30)16-24(25)31/h6-11,16,20,26-27,32H,12-15,17-19H2,1-5H3/t26-,27-/m0/s1 | ADMILVJGYCHJEA-SVBPBHIXSA-N | CC(C)[C@@H]1CNCCN1CC2=CC=C(C=C2)[C@@H]3CN(CCN3C4=C(C=C(C=C4)Cl)F)C(=O)C(C)(C)C | C29H40ClFN4O | CC(C)C1CNCCN1CC2=CC=C(C=C2)C3CN(CCN3C4=C(C=C(C=C4)Cl)F)C(=O)C(C)(C)C | 1-[(3R)-4-(4-chloro-2-fluorophenyl)-3-[4-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one | 1-[(3R)-4-(4-chloro-2-fluorophenyl)-3-(4-{[(2R)-2-(propan-2-yl)piperazin-1-yl]methyl}phenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one | {"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0000185","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0003357","CHEMONTID:0001100","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:000222... | {"us":1,"wo":1} | null |
InChI=1S/C109H166N28O30S/c1-15-55(10)83(112)100(157)134-87(57(12)17-3)104(161)129-77(49-168)97(154)120-68(36-52(4)5)94(151)131-84(53(6)7)102(159)128-76(48-139)96(153)133-86(56(11)16-2)103(160)123-69(37-60-29-31-64(142)32-30-60)90(147)116-46-81(144)130-88(58(13)140)105(162)124-71(40-63-45-114-51-118-63)91(148)121-70(39-... | ADMJDIXBBCKQDW-GXABCNIESA-N | CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]... | C109H166N28O30S | null | null | (2S)-6-amino-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S,3S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-methylpentanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-3-methylbutanamido]-3-hydroxypropanamido]... | null | null | null |
InChI=1S/C25H27N3O8/c1-25(2)12-17(30)23-16(29)10-15(11-20(23)35-25)34-13-21(31)26-8-7-22-27-24(28-36-22)14-5-6-18(32-3)19(9-14)33-4/h5-6,9-11,29H,7-8,12-13H2,1-4H3,(H,26,31) | ADMJQUPWUMLLPM-UHFFFAOYSA-N | CC1(CC(=O)C2=C(C=C(C=C2O1)OCC(=O)NCCC3=NC(=NO3)C4=CC(=C(C=C4)OC)OC)O)C | C25H27N3O8 | CC1(CC(=O)C2=C(C=C(C=C2O1)OCC(=O)NCCC3=NC(=NO3)C4=CC(=C(C=C4)OC)OC)O)C | N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide | N-{2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide | null | null | null |
InChI=1S/C45H26BrN3OSe/c46-41-26-33(23-31-7-1-2-8-34(31)41)51-45-48-43(29-16-13-27(14-17-29)30-18-15-28-21-22-50-42(28)25-30)47-44(49-45)32-19-20-39-37-11-4-3-9-35(37)36-10-5-6-12-38(36)40(39)24-32/h1-26H | ADMJWMZCHGTSHS-UHFFFAOYSA-N | BrC1=CC([Se]C2=NC(=NC(=N2)C2=CC3=C4C=CC=CC4=C4C=CC=CC4=C3C=C2)C2=CC=C(C=C2)C2=CC=C3C=COC3=C2)=CC2=C1C=CC=C2 | C45H26BrN3OSe | null | null | 2-[4-(1-benzofuran-6-yl)phenyl]-4-[(4-bromonaphthalen-2-yl)selanyl]-6-(triphenylen-2-yl)-1,3,5-triazine | null | null | null |
InChI=1S/C21H18F5N7O3/c1-11-9-12(2)32(28-11)15-7-8-17(27-18(15)21(24,25)26)35-10-13-14(33-20(34)31(3)29-30-33)5-4-6-16(13)36-19(22)23/h4-9,19H,10H2,1-3H3 | ADMNINQTPWHWPE-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=CC=C(N3N=C(C)C=C3C)C(=N2)C(F)(F)F)C(OC(F)F)=CC=C1 | C21H18F5N7O3 | null | null | 1-[3-(difluoromethoxy)-2-({[5-(3,5-dimethyl-1H-pyrazol-1-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/C19H18ClN3O3/c1-12(13-6-4-7-14(10-13)25-2)23-17(16(11-21)19(24)26-3)15-8-5-9-22-18(15)20/h4-10,12,23H,1-3H3/b17-16- | ADMNTUWRGWFYRA-MSUUIHNZSA-N | COC(=O)C(\C#N)=C(/NC(C)C1=CC(OC)=CC=C1)C1=C(Cl)N=CC=C1 | C19H18ClN3O3 | null | null | methyl (2Z)-3-(2-chloropyridin-3-yl)-2-cyano-3-{[1-(3-methoxyphenyl)ethyl]amino}prop-2-enoate | null | null | null |
InChI=1S/C25H22ClF3O4/c1-3-14-11-15(16-6-8-19(26)18(12-16)25(27,28)29)5-7-17(14)21-22(30)20-9-10-24(33-20,23(21)31)13-32-4-2/h3,5-8,11-12,20,30H,1,4,9-10,13H2,2H3 | ADMYANKIMDWJPM-UHFFFAOYSA-N | CCOCC12CCC(O1)C(O)=C(C2=O)C1=C(C=C)C=C(C=C1)C1=CC(=C(Cl)C=C1)C(F)(F)F | C25H22ClF3O4 | null | null | 3-[4'-chloro-3-ethenyl-3'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]-1-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one | null | null | null |
InChI=1S/C43H26N2S2/c1-3-7-34-29(5-1)11-19-38-42(34)36-17-15-32(25-40(36)46-38)45(31-13-9-27(10-14-31)28-21-23-44-24-22-28)33-16-18-37-41(26-33)47-39-20-12-30-6-2-4-8-35(30)43(37)39/h1-26H | ADNATTSHGIPOGR-UHFFFAOYSA-N | C1=CC=C2C(=C1)C=CC3=C2C4=C(S3)C=C(C=C4)N(C5=CC=C(C=C5)C6=CC=NC=C6)C7=CC8=C(C=C7)C9=C(S8)C=CC1=CC=CC=C19 | C43H26N2S2 | C1=CC=C2C(=C1)C=CC3=C2C4=C(S3)C=C(C=C4)N(C5=CC=C(C=C5)C6=CC=NC=C6)C7=CC8=C(C=C7)C9=C(S8)C=CC1=CC=CC=C19 | N-naphtho[2,1-b][1]benzothiol-9-yl-N-(4-pyridin-4-ylphenyl)naphtho[2,1-b][1]benzothiol-9-amine | N-[4-(pyridin-4-yl)phenyl]-N-{11-thiatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl}-11-thiatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-amine | null | null | null |
InChI=1S/C18H17N5O3S/c1-11-3-4-12(7-14(11)20-21-18(24)25-2)15-9-19-23(22-15)13-5-6-16-17(8-13)27-10-26-16/h3-9,20H,10H2,1-2H3,(H,21,24) | ADNCMLGLUDBBAL-UHFFFAOYSA-N | COC(=O)NNC1=C(C)C=CC(=C1)C1=NN(N=C1)C1=CC=C2OCSC2=C1 | C18H17N5O3S | null | null | N'-{5-[2-(2H-1,3-benzoxathiol-5-yl)-2H-1,2,3-triazol-4-yl]-2-methylphenyl}methoxycarbohydrazide | null | null | null |
InChI=1S/C18H18ClN5/c1-24(2)16-12-22-18(19)23-17(16)21-10-13-5-7-14(8-6-13)15-4-3-9-20-11-15/h3-9,11-12H,10H2,1-2H3,(H,21,22,23) | ADNCWESPIMCPLE-UHFFFAOYSA-N | CN(C)C1=CN=C(Cl)N=C1NCC1=CC=C(C=C1)C1=CN=CC=C1 | C18H18ClN5 | null | null | 2-chloro-N5,N5-dimethyl-N4-{[4-(pyridin-3-yl)phenyl]methyl}pyrimidine-4,5-diamine | null | null | null |
InChI=1S/C19H11ClF3N7O2S2/c1-29-18(31)30(28-27-29)13-4-2-3-10(7-24)11(13)8-32-17-26-12(9-33-17)16-15(20)14(5-6-25-16)34-19(21,22)23/h2-6,9H,8H2,1H3 | ADNDFJWJEDIVKC-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=C(Cl)C(SC(F)(F)F)=CC=N2)C(=CC=C1)C#N | C19H11ClF3N7O2S2 | null | null | 2-{[(4-{3-chloro-4-[(trifluoromethyl)sulfanyl]pyridin-2-yl}-1,3-thiazol-2-yl)oxy]methyl}-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile | null | null | null |
InChI=1S/C23H15ClF2N4O2/c24-17-4-6-18(7-5-17)28-27-12-16-13-30(19-8-1-14(2-9-19)23(31)32)29-22(16)15-3-10-20(25)21(26)11-15/h1-13,28H,(H,31,32)/b27-12+ | ADNDOVPYDVEIIC-KKMKTNMSSA-N | OC(=O)C1=CC=C(C=C1)N1C=C(\C=N\NC2=CC=C(Cl)C=C2)C(=N1)C1=CC(F)=C(F)C=C1 | C23H15ClF2N4O2 | O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(Cl)cc3)c(-c3ccc(F)c(F)c3)n2)cc1 | 4-[4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-3-(3,4-difluorophenyl)pyrazol-1-yl]benzoic acid | 4-{4-[(1E)-[2-(4-chlorophenyl)hydrazin-1-ylidene]methyl]-3-(3,4-difluorophenyl)-1H-pyrazol-1-yl}benzoic acid | null | null | null |
InChI=1S/C29H28N4O3S/c1-19-7-5-10-24(13-19)37(34,35)32-29-30-27(20-8-6-9-23(15-20)36-2)16-28(31-29)33-17-21-14-22(18-33)26-12-4-3-11-25(21)26/h3-13,15-16,21-22H,14,17-18H2,1-2H3,(H,30,31,32) | ADNHKPUBXXZANJ-UHFFFAOYSA-N | CC1=CC(=CC=C1)S(=O)(=O)NC2=NC(=CC(=N2)N3CC4CC(C3)C5=CC=CC=C45)C6=CC(=CC=C6)OC | C29H28N4O3S | CC1=CC(=CC=C1)S(=O)(=O)NC2=NC(=CC(=N2)N3CC4CC(C3)C5=CC=CC=C45)C6=CC(=CC=C6)OC | N-[4-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-6-(3-methoxyphenyl)pyrimidin-2-yl]-3-methylbenzenesulfonamide | N-(4-{10-azatricyclo[6.3.1.0²,⁷]dodeca-2,4,6-trien-10-yl}-6-(3-methoxyphenyl)pyrimidin-2-yl)-3-methylbenzene-1-sulfonamide | null | null | null |
InChI=1S/C24H24F3N7O3/c1-6-21-28-22(37-24(25,26)27)33(29-21)16-10-11-20(15(4)12-16)36-13-18-17(14(2)3)8-7-9-19(18)34-23(35)32(5)30-31-34/h7-12H,2,6,13H2,1,3-5H3 | ADNMWRBNPSWZTG-UHFFFAOYSA-N | CCC1=NN(C(OC(F)(F)F)=N1)C1=CC(C)=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C=C1 | C24H24F3N7O3 | null | null | 1-[2-({4-[3-ethyl-5-(trifluoromethoxy)-1H-1,2,4-triazol-1-yl]-2-methylphenoxy}methyl)-3-(prop-1-en-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-... | ADNPLDHMAVUMIW-MGSLHMDNSA-N | CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N | C63H98N18O13S | CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N | (2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo... | null | {"alternativeParents":["CHEMONTID:0000348","CHEMONTID:0004321","CHEMONTID:0004315","CHEMONTID:0004329","CHEMONTID:0004143","CHEMONTID:0004322","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0000188","CHEMONTID:0002256","CHEMONTID:0003023","CHEMONTID:0001096","CHEMONTID:0001664","CHEMONTID:0001662","CHEMONTID:000037... | null | null |
InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-... | ADNPLDHMAVUMIW-MWUNPYCVSA-N | CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](CCCN=C(N)N)N | C63H98N18O13S | CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N | (2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[(2S)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2R)-5-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo... | null | {"alternativeParents":["CHEMONTID:0000348","CHEMONTID:0004321","CHEMONTID:0004315","CHEMONTID:0004329","CHEMONTID:0004143","CHEMONTID:0004322","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0000188","CHEMONTID:0002256","CHEMONTID:0003023","CHEMONTID:0001096","CHEMONTID:0001664","CHEMONTID:0001662","CHEMONTID:000037... | null | null |
InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-... | ADNPLDHMAVUMIW-RZUCHLDTSA-N | CSCC[C@H](N=C(O)[C@@H](CC(C)C)N=C(O)CN=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@@H](CC1=CC=CC=C1)N=C(O)[C@H](CCC(O)=N)N=C(O)[C@@H](CCC(O)=N)N=C(O)[C@H]1CCCN1C(=O)[C@H](CCCCN)N=C(O)[C@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)C(O)=N | C63H98N18O13S | CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H]4CCCN4C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N | (2R)-2-[[(2R)-1-[(2S)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo... | null | {"alternativeparents":["CHEMONTID:0000348","CHEMONTID:0004321","CHEMONTID:0004315","CHEMONTID:0004329","CHEMONTID:0004143","CHEMONTID:0004322","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0000188","CHEMONTID:0002256","CHEMONTID:0003023","CHEMONTID:0001096","CHEMONTID:0001664","CHEMONTID:0001662","CHEMONTID:000037... | null | null |
InChI=1S/C100H174N30O36/c1-15-48(8)76(129-96(162)69(44-132)127-90(156)63(38-46(4)5)123-93(159)67(42-75(142)143)126-87(153)59(28-31-73(138)139)116-80(146)51(11)111-83(149)55(23-16-19-33-101)114-79(145)50(10)110-78(144)49(9)104)97(163)113-53(13)82(148)121-62(37-45(2)3)89(155)125-65(40-70(105)134)91(157)118-57(26-22-36-10... | ADNQBODDXFODPK-YDACAAPQSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)... | C100H174N30O36 | null | null | (2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-aminopropanamido]propanamido]hexanamido]propanamido]-4-carboxybutanamido]-3-carboxypropanamido]-4-methylpentanamido... | null | null | null |
InChI=1S/C24H26ClFN6O2/c1-27-24(34)19-6-7-20(21(25)28-19)32-10-8-31(9-11-32)16-4-2-14(12-16)22-29-18-5-3-15(26)13-17(18)23(33)30-22/h3,5-7,13-14,16H,2,4,8-12H2,1H3,(H,27,34)(H,29,30,33)/t14-,16+/m1/s1 | ADNQNHPWOPGUSJ-AQPSWHTGSA-N | CNC(=O)C1=NC(Cl)=C(C=C1)N1CCN(CC1)[C@H]1CC[C@H](C1)C1=NC(=O)C2=CC(F)=CC=C2N1 | C24H26ClFN6O2 | CNC(=O)C1=NC(Cl)=C(C=C1)N1CCN(CC1)C1CCC(C1)C1=NC(=O)C2=CC(F)=CC=C2N1 | null | 6-chloro-5-{4-[(1S,3R)-3-(6-fluoro-4-oxo-1,4-dihydroquinazolin-2-yl)cyclopentyl]piperazin-1-yl}-N-methylpyridine-2-carboxamide | null | null | null |
InChI=1S/C25H31N7O2/c1-4-21-20-11-12-31(19-9-10-22(28-15-19)30(3)23(33)16-27-5-2)25(34)24(20)32(29-21)18-8-6-7-17(13-18)14-26/h6-10,13,15,27H,4-5,11-12,14,16,26H2,1-3H3 | ADNSJAOBVRNPGP-UHFFFAOYSA-N | CCNCC(=O)N(C)C1=NC=C(C=C1)N1CCC2=C(N(N=C2CC)C2=CC(CN)=CC=C2)C1=O | C25H31N7O2 | null | null | N-(5-{1-[3-(aminomethyl)phenyl]-3-ethyl-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl}pyridin-2-yl)-2-(ethylamino)-N-methylacetamide | null | null | null |
InChI=1S/C22H15ClF2N8O2/c1-32-6-5-26-21(32)12-8-15(24)14(16(25)9-12)10-17(34)18-19(23)28-31-33(18)13-4-2-3-11(7-13)20-27-22(35)30-29-20/h2-9H,10H2,1H3,(H2,27,29,30,35) | ADNYFAMMVJSCMH-UHFFFAOYSA-N | CN1C=CN=C1C1=CC(F)=C(CC(=O)C2=C(Cl)N=NN2C2=CC(=CC=C2)C2=NNC(=O)N2)C(F)=C1 | C22H15ClF2N8O2 | null | null | 3-[3-(4-chloro-5-{2-[2,6-difluoro-4-(1-methyl-1H-imidazol-2-yl)phenyl]acetyl}-1H-1,2,3-triazol-1-yl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one | null | null | null |
InChI=1S/C15H7BrF2N8O/c1-26-13(24-14(16)25-26)10-11(9(3-20)7(2-19)4-21-10)27-15-22-5-8(6-23-15)12(17)18/h4-6,12H,1H3 | ADOAOWGUPUVYSF-UHFFFAOYSA-N | CN1N=C(Br)N=C1C1=C(OC2=NC=C(C=N2)C(F)F)C(C#N)=C(C=N1)C#N | C15H7BrF2N8O | null | null | 6-(3-bromo-1-methyl-1H-1,2,4-triazol-5-yl)-5-{[5-(difluoromethyl)pyrimidin-2-yl]oxy}pyridine-3,4-dicarbonitrile | null | null | null |
InChI=1S/C23H38O4/c1-18(2,3)14-26-16(24)22(9)20(7)11-12-21(8,13-20)23(22,10)17(25)27-15-19(4,5)6/h11-12H,13-15H2,1-10H3 | ADOATWQTVYBIRF-UHFFFAOYSA-N | CC(C)(C)COC(=O)C1(C)C2(C)CC(C)(C=C2)C1(C)C(=O)OCC(C)(C)C | C23H38O4 | CC12CC(C=C1)(C(C2(C)C(=O)OCC(C)(C)C)(C)C(=O)OCC(C)(C)C)C | bis(2,2-dimethylpropyl) 1,2,3,4-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate | 2,3-bis(2,2-dimethylpropyl) 1,2,3,4-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate | null | null | null |
InChI=1S/C21H18N4O3/c1-27-21(26)18-14-28-20(22-18)19(12-15-8-4-2-5-9-15)25-13-17(23-24-25)16-10-6-3-7-11-16/h2-11,13-14,19H,12H2,1H3/t19-/m0/s1 | ADOFUBUZAVGRDI-IBGZPJMESA-N | COC(=O)C1=COC(=N1)[C@H](CC1=CC=CC=C1)N1C=C(N=N1)C1=CC=CC=C1 | C21H18N4O3 | COC(=O)C1=COC(=N1)C(CC1=CC=CC=C1)N1C=C(N=N1)C1=CC=CC=C1 | methyl 2-[(1S)-2-phenyl-1-(4-phenyltriazol-1-yl)ethyl]-1,3-oxazole-4-carboxylate | methyl 2-[(1S)-2-phenyl-1-(4-phenyl-1H-1,2,3-triazol-1-yl)ethyl]-1,3-oxazole-4-carboxylate | {"alternativeParents":["CHEMONTID:0000188","CHEMONTID:0002638","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003315","intermediateNodes":["CHEMONTID:0002183"],"kingdom":"CHEMONTI... | null | null |
InChI=1S/C21H18F3N7O2S3/c1-13-7-6-10-16(31-20(32)30(2)27-28-31)15(13)12-35-19(34-11-14-8-4-3-5-9-14)25-17-18(36-29-26-17)33-21(22,23)24/h3-10H,11-12H2,1-2H3 | ADOGEOVKXSFZEJ-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(CSC(SCC2=CC=CC=C2)=NC2=C(OC(F)(F)F)SN=N2)C(C)=CC=C1 | C21H18F3N7O2S3 | null | null | 1-[2-({[(benzylsulfanyl)({[5-(trifluoromethoxy)-1,2,3-thiadiazol-4-yl]imino})methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C24H30N4/c1-28-15-12-19(13-16-28)6-5-18-7-9-20(10-8-18)17-27-23-4-2-3-22-21(23)11-14-26-24(22)25/h2-4,7-11,14,19,27H,5-6,12-13,15-17H2,1H3,(H2,25,26) | ADOGWSXMKPYQAU-UHFFFAOYSA-N | CN1CCC(CC1)CCC2=CC=C(C=C2)CNC3=CC=CC4=C3C=CN=C4N | C24H30N4 | CN1CCC(CC1)CCC2=CC=C(C=C2)CNC3=CC=CC4=C3C=CN=C4N | 5-N-[[4-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]methyl]isoquinoline-1,5-diamine | N5-({4-[2-(1-methylpiperidin-4-yl)ethyl]phenyl}methyl)isoquinoline-1,5-diamine | null | null | null |
InChI=1S/C15H19NO4/c1-4-20-15(19)8-13(11(3)17)7-14(18)12-6-5-10(2)16-9-12/h5-6,9,13H,4,7-8H2,1-3H3 | ADOKHJNZZVNQGH-UHFFFAOYSA-N | CCOC(=O)CC(CC(=O)C1=CN=C(C)C=C1)C(C)=O | C15H19NO4 | null | null | ethyl 3-acetyl-5-(6-methylpyridin-3-yl)-5-oxopentanoate | null | null | null |
InChI=1S/C19H15BrCl2OS/c1-10-7-16(21)15(12-3-5-13(20)6-4-12)8-14(10)18-17(23)9-24-11(2)19(18)22/h3-8,11H,9H2,1-2H3 | ADOLOZRQAAUYOF-UHFFFAOYSA-N | CC1SCC(=O)C(=C1Cl)C1=CC(=C(Cl)C=C1C)C1=CC=C(Br)C=C1 | C19H15BrCl2OS | null | null | 4-{4'-bromo-6-chloro-4-methyl-[1,1'-biphenyl]-3-yl}-5-chloro-6-methyl-3,6-dihydro-2H-thiopyran-3-one | null | null | null |
InChI=1S/C17H16ClF3N4O6/c1-3-7-25-15(27)11(12(13(18)24-25)30-16(28)29-4-2)14(26)23-9-5-6-10(22-8-9)31-17(19,20)21/h5-6,8H,3-4,7H2,1-2H3,(H,23,26) | ADOMMMFEHXECCD-UHFFFAOYSA-N | CCCN1N=C(Cl)C(OC(=O)OCC)=C(C(=O)NC2=CN=C(OC(F)(F)F)C=C2)C1=O | C17H16ClF3N4O6 | null | null | 3-chloro-6-oxo-1-propyl-5-{[6-(trifluoromethoxy)pyridin-3-yl]carbamoyl}-1,6-dihydropyridazin-4-yl ethyl carbonate | null | null | null |
InChI=1S/C22H29NO15/c24-5-10-13(28)14(29)16(31)20(36-10)38-18-11(6-25)37-19(17(32)15(18)30)35-7-1-2-9-8(3-7)22(34,4-12(26)27)21(33)23-9/h1-3,10-11,13-20,24-25,28-32,34H,4-6H2,(H,23,33)(H,26,27)/t10-,11-,13-,14+,15-,16-,17-,18-,19-,20+,22-/m1/s1 | ADONHDUDLSXBIZ-ALRBAEMTSA-N | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3=CC=C4NC(=O)[C@@](O)(CC(O)=O)C4=C3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | C22H29NO15 | OCC1OC(OC2C(O)C(O)C(OC3=CC=C4NC(=O)C(O)(CC(O)=O)C4=C3)OC2CO)C(O)C(O)C1O | 2-[(3R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-oxo-1H-indol-3-yl]acetic acid | 2-[(3R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]acetic acid | {"alternativeParents":["CHEMONTID:0001290","CHEMONTID:0001542","CHEMONTID:0002207","CHEMONTID:0004196","CHEMONTID:0002448","CHEMONTID:0002012","CHEMONTID:0003881","CHEMONTID:0001670","CHEMONTID:0001661","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003633","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:000165... | null | null |
InChI=1S/C17H12ClF2N3O4/c18-14-5-2-6-22-16(14)12(8-15(24)27-17(19)20)13(9-21)10-3-1-4-11(7-10)23(25)26/h1-7,12-13,17H,8H2/t12-,13+/m0/s1 | ADONNKFPVNWFNQ-QWHCGFSZSA-N | FC(F)OC(=O)C[C@@H]([C@H](C#N)C1=CC(=CC=C1)[N](=O)=O)C1=C(Cl)C=CC=N1 | C17H12ClF2N3O4 | null | null | difluoromethyl (3S,4S)-3-(3-chloropyridin-2-yl)-4-cyano-4-(3-nitrophenyl)butanoate | null | null | null |
InChI=1S/C13H18N2/c1-2-9-15-10-8-14-13(11-15)12-6-4-3-5-7-12/h2-7,13-14H,1,8-11H2 | ADOOAPGXMLFONZ-UHFFFAOYSA-N | C=CCN1CCNC(C1)C2=CC=CC=C2 | C13H18N2 | C=CCN1CCNC(C1)C2=CC=CC=C2 | 3-phenyl-1-prop-2-enylpiperazine | 3-phenyl-1-(prop-2-en-1-yl)piperazine | {"alternativeParents":["CHEMONTID:0003357","CHEMONTID:0003899","CHEMONTID:0002279","CHEMONTID:0002239","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001984","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass... | {"ep":1,"us":3,"wo":2} | null |
InChI=1S/3C5H5N.3C4H6O6.Cr/c3*1-2-4-6-5-3-1;3*5-1(3(7)8)2(6)4(9)10;/h3*1-5H;3*1-2,5-6H,(H,7,8)(H,9,10);/q;;;;;;+3/p-3 | ADOSFPCVLSSTKI-UHFFFAOYSA-K | [H+].[H+].[H+].OC(C(O)C(=O)[O-][Cr+3]([O-]C(=O)C(O)C(O)C([O-])=O)([O-]C(=O)C(O)C(O)C([O-])=O)([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1)C([O-])=O | C27H30CrN3O18 | null | null | null | null | null | null |
InChI=1S/C24H34N4O4/c1-24(2,3)32-23(29)28(18-9-7-6-8-10-18)19-13-11-17(12-14-19)27-22-21(31-5)20(15-30-4)25-16-26-22/h6-10,16-17,19H,11-15H2,1-5H3,(H,25,26,27) | ADOTZMPOIZYAHQ-UHFFFAOYSA-N | COCC1=C(OC)C(NC2CCC(CC2)N(C(=O)OC(C)(C)C)C2=CC=CC=C2)=NC=N1 | C24H34N4O4 | COCC1=C(OC)C(NC2CCC(CC2)N(C(=O)OC(C)(C)C)C2=CC=CC=C2)=NC=N1 | null | tert-butyl N-(4-{[5-methoxy-6-(methoxymethyl)pyrimidin-4-yl]amino}cyclohexyl)-N-phenylcarbamate | null | null | null |
InChI=1S/C38H24N2/c1-5-13-35-28(8-1)23-37-38(33-12-4-6-14-36(33)40(35)37)32-11-3-2-10-30(32)31-20-19-27(22-34(31)38)25-15-17-26(18-16-25)29-9-7-21-39-24-29/h1-24H | ADOWWJMWQFNCIN-UHFFFAOYSA-N | C1=C2N(C3=CC=CC=C13)C1=CC=CC=C1C21C2=CC=CC=C2C2=CC=C(C=C12)C1=CC=C(C=C1)C1=CN=CC=C1 | C38H24N2 | null | null | 2-[4-(pyridin-3-yl)phenyl]-1'-azaspiro[fluorene-9,8'-tetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadecane]-2',4',6',9',11',13',15'-heptaene | null | null | null |
InChI=1S/C25H30F4N6O3/c1-34-12-14(3-6-21(34)25(27,28)29)31-23(36)13-7-15-4-5-16(8-13)35(15)24(37)20-10-19(32-33-20)17-9-22(38-2)30-11-18(17)26/h9-11,13-16,21H,3-8,12H2,1-2H3,(H,31,36)(H,32,33)/t13-,14-,15-,16+,21-/m0/s1 | ADOYMSJLBMARGS-UFJVTBDRSA-N | [H][C@]12CC[C@]([H])(C[C@H](C1)C(=O)N[C@H]1CC[C@H](N(C)C1)C(F)(F)F)N2C(=O)C1=NNC(=C1)C1=C(F)C=NC(OC)=C1 | C25H30F4N6O3 | [H]C12CCC([H])(CC(C1)C(=O)NC1CCC(N(C)C1)C(F)(F)F)N2C(=O)C1=NNC(=C1)C1=C(F)C=NC(OC)=C1 | null | (1R,3S,5S)-8-[5-(5-fluoro-2-methoxypyridin-4-yl)-1H-pyrazole-3-carbonyl]-N-[(3S,6S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide | null | null | null |
InChI=1S/C18H12Cl3FN2/c1-9-6-7-11(8-13(9)19)14-15(18(21)24-23-17(14)20)12-5-3-4-10(2)16(12)22/h3-8H,1-2H3 | ADPFOYLUFUSYNE-UHFFFAOYSA-N | CC1=CC=CC(=C1F)C1=C(Cl)N=NC(Cl)=C1C1=CC(Cl)=C(C)C=C1 | C18H12Cl3FN2 | null | null | 3,6-dichloro-4-(3-chloro-4-methylphenyl)-5-(2-fluoro-3-methylphenyl)pyridazine | null | null | null |
InChI=1S/C21H28N2O10S/c1-21(2,20(26)33-5)13-14(7-6-8-17(18(24)31-3)19(25)32-4)22-34(29,30)16-11-9-15(10-12-16)23(27)28/h6-7,9-12,14,17,22H,8,13H2,1-5H3/b7-6+ | ADPITABEOZNYNV-VOTSOKGWSA-N | COC(=O)C(C\C=C\C(CC(C)(C)C(=O)OC)N[S](=O)(=O)C1=CC=C(C=C1)[N](=O)=O)C(=O)OC | C21H28N2O10S | null | null | 1,1,7-trimethyl (3E)-7,7-dimethyl-5-(4-nitrobenzenesulfonamido)hept-3-ene-1,1,7-tricarboxylate | null | null | null |
InChI=1S/C29H26N3Si.2C23H24N3.Ir/c1-18-10-8-11-19(2)26(18)22-17-16-20-28(30-22)27-24(14-9-15-25(27)33(3,4)5)32-23-13-7-6-12-21(23)31-29(20)32;2*1-15(2)20-7-6-8-21(16(3)4)23(20)22-14-26(25-17(22)5)19-11-9-18(13-24)10-12-19;/h6-15,17H,1-5H3;2*6-11,14-16H,1-5H3;/q3*-1;+3 | ADPJIEVENWJEMB-UHFFFAOYSA-N | C1=C(C=[C-]2[Ir+3]345([N]6=C(C(=CN6C2=C1)C1=C(C(C)C)C=CC=C1C(C)C)C)[N]1=C(C(=CN1C1=CC=C(C=[C-]31)C#N)C1=C(C(C)C)C=CC=C1C(C)C)C)C#N.[N]41=C2N(C3=CC=CC=C13)C1=CC=CC([Si](C)(C)C)=C1C1=C2[C-]5=CC(=N1)C1=C(C)C=CC=C1C | C75H74IrN9Si | null | null | null | null | null | null |
InChI=1S/C10H21NO5.ClH/c1-9(11)10(12)16-8-7-15-6-5-14-4-3-13-2;/h9H,3-8,11H2,1-2H3;1H/t9-;/m0./s1 | ADPJXIZVSSTONS-FVGYRXGTSA-N | Cl.COCCOCCOCCOC(=O)[C@H](C)N | C10H22ClNO5 | null | null | 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-aminopropanoate hydrochloride | null | null | null |
InChI=1S/C23H30N2O4/c1-26-20-9-16-5-7-24(13-18(16)11-22(20)28-3)15-25-8-6-17-10-21(27-2)23(29-4)12-19(17)14-25/h9-12H,5-8,13-15H2,1-4H3 | ADPJZYDXLZIPOV-UHFFFAOYSA-N | COC1=C(C=C2CN(CCC2=C1)CN3CCC4=CC(=C(C=C4C3)OC)OC)OC | C23H30N2O4 | COC1=C(C=C2CN(CCC2=C1)CN3CCC4=CC(=C(C=C4C3)OC)OC)OC | 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline | 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004139","CHEMONTID:0000497","CHEMONTID:0004150"],"substituents":["Tetrahydroisoquinoline","Phenol ether","Anisole","Alkyl aryl ether","Benzenoid","Azacycle","Ether","Aminal","Organic nitrogen compound","Organic oxygen comp... | {"in":2,"jp":2,"wo":2,"cn":1,"ep":2,"us":2} | null |
InChI=1S/C25H28F4N4O4/c1-5-20(22(32-35-4)37-19-13-10-12-18(15-19)25(28,29)23(26)27)31-30-16-17-11-8-9-14-21(17)33(6-2)24(34)36-7-3/h8-16,23H,5-7H2,1-4H3/b30-16+,31-20+,32-22- | ADPVPIIOAYCDPK-AKXOIANASA-N | CCOC(=O)N(CC)C1=C(\C=N\N=C(/CC)\C(\OC2=CC(=CC=C2)C(F)(F)C(F)F)=N\OC)C=CC=C1 | C25H28F4N4O4 | null | null | 3-(1,1,2,2-tetrafluoroethyl)phenyl (Z,2E)-2-[(E)-2-({2-[(ethoxycarbonyl)(ethyl)amino]phenyl}methylidene)hydrazin-1-ylidene]-N-methoxybutanimidate | null | null | null |
InChI=1S/C12H16O5/c1-3-5-15-10-8-17-9(7-13)11(14)12(10)16-6-4-2/h1-2,9-14H,5-8H2/t9-,10+,11-,12-/m1/s1 | ADQBTWLLNPRPED-WRWGMCAJSA-N | OC[C@H]1OC[C@H](OCC#C)[C@@H](OCC#C)[C@@H]1O | C12H16O5 | OCC1OCC(OCC#C)C(OCC#C)C1O | null | (2R,3R,4S,5S)-2-(hydroxymethyl)-4,5-bis(prop-2-yn-1-yloxy)oxan-3-ol | null | null | null |
InChI=1S/C19H17FOS/c1-12-13(2)19-11-15(20)6-9-17(19)18(12)10-14-4-7-16(8-5-14)22(3)21/h4-11H,1-3H3 | ADQLMHCPKQESKX-UHFFFAOYSA-N | CC1=C(C)C2=CC(F)=CC=C2C1=CC1=CC=C(C=C1)[S](C)=O | C19H17FOS | CC1=C(C(=CC2=CC=C(C=C2)S(=O)C)C3=C1C=C(C=C3)F)C | 5-fluoro-2,3-dimethyl-1-[(4-methylsulfinylphenyl)methylidene]indene | 5-fluoro-1-[(4-methanesulfinylphenyl)methylidene]-2,3-dimethyl-1H-indene | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004632","CHEMONTID:0001031","CHEMONTID:0000491","CHEMONTID:0003130","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Phenyl sulfoxide","Indene","Monocyclic benzene moiety","Aryl halide","Aryl fluoride","Sulfoxide","Sulfinyl compound"... | {"us":1} | null |
InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h5-6,8-9,15,17-18,22-23H,2-4,7,10-14,16H2,1H3 | ADQRHHAWQDNVQI-UHFFFAOYSA-N | CCCCC=CCC=CCCCCCCC1=C(O)C(O)=CC=C1 | C21H32O2 | CCCCC=CCC=CCCCCCCC1=C(C(=CC=C1)O)O | 3-pentadeca-7,10-dienylbenzene-1,2-diol | 3-(pentadeca-7,10-dien-1-yl)benzene-1,2-diol | {"alternativeparents":["CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0002279","CHEMONTID:0000323","CHEMONTID:0004150"],"class":"CHEMONTID:0000134","directparent":"CHEMONTID:0000135","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0... | null | null |
InChI=1S/C17H20F3N3O2/c1-16(2,3)15(24)25-12-6-8-23(9-7-12)14-11(10-21)4-5-13(22-14)17(18,19)20/h4-5,12H,6-9H2,1-3H3 | ADQSKCIOEHLTGY-UHFFFAOYSA-N | CC(C)(C)C(=O)OC1CCN(CC1)C2=C(C=CC(=N2)C(F)(F)F)C#N | C17H20F3N3O2 | CC(C)(C)C(=O)OC1CCN(CC1)C2=C(C=CC(=N2)C(F)(F)F)C#N | [1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] 2,2-dimethylpropanoate | 1-[3-cyano-6-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl 2,2-dimethylpropanoate | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0000195","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0000362","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000... | {"wo":1,"ep":2,"us":3} | null |
InChI=1S/C26H31N9O3/c1-5-32(2)14-23(36)33(3)17-7-9-22(28-13-17)34-11-10-18-21(15-38-4)31-35(24(18)26(34)37)16-6-8-20-19(12-16)25(27)30-29-20/h6-9,12-13H,5,10-11,14-15H2,1-4H3,(H3,27,29,30) | ADQSZBORSGKEPD-UHFFFAOYSA-N | CCN(C)CC(=O)N(C)C1=CC=C(N=C1)N1CCC2=C(N(N=C2COC)C2=CC=C3NN=C(N)C3=C2)C1=O | C26H31N9O3 | CCN(C)CC(=O)N(C)C1=CC=C(N=C1)N1CCC2=C(N(N=C2COC)C2=CC=C3NN=C(N)C3=C2)C1=O | null | N-{6-[1-(3-amino-1H-indazol-5-yl)-3-(methoxymethyl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]pyridin-3-yl}-2-[ethyl(methyl)amino]-N-methylacetamide | null | null | null |
InChI=1S/C27H15Cl4F6N5O6S/c1-49(46)18-19(27(35,36)37)41-42(17-15(29)9-11(10-16(17)30)26(32,33)34)21(18)40-25(45)48-24(22(43)39-13-6-4-12(28)5-7-13)47-23(44)14-3-2-8-38-20(14)31/h2-10,24H,1H3,(H,39,43)(H,40,45) | ADQWZWVXQJQCKF-UHFFFAOYSA-N | C[S](=O)C1=C(NC(=O)OC(OC(=O)C2=C(Cl)N=CC=C2)C(=O)NC2=CC=C(Cl)C=C2)N(N=C1C(F)(F)F)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F | C27H15Cl4F6N5O6S | null | null | [(4-chlorophenyl)carbamoyl][({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methanesulfinyl-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy]methyl 2-chloropyridine-3-carboxylate | null | null | null |
InChI=1S/C35H35N7O4/c1-36-29-21-24-7-3-4-8-25(24)22-31(29)42-34-28(33(37-42)30-9-5-6-15-41(30)45)14-16-40(35(34)44)27-12-10-26(11-13-27)38(2)32(43)23-39-17-19-46-20-18-39/h3-13,15,21-22,36H,14,16-20,23H2,1-2H3 | ADQXAXTUXPNMMD-UHFFFAOYSA-N | CNC1=CC2=C(C=CC=C2)C=C1N1N=C(C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N(C)C(=O)CN1CCOCC1)C1=CC=CC=[N]1=O | C35H35N7O4 | null | null | N-methyl-N-(4-{1-[3-(methylamino)naphthalen-2-yl]-7-oxo-3-(1-oxo-1λ⁵-pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl}phenyl)-2-(morpholin-4-yl)acetamide | null | null | null |
InChI=1S/C20H13F3N6O3S/c21-20(22,23)13-4-6-26-15(8-13)16-9-18(30)29(11-28-16)19-17(33(24,31)32)7-12(10-27-19)14-3-1-2-5-25-14/h1-11H,(H2,24,31,32) | ADQYFXQTTCQADI-UHFFFAOYSA-N | N[S](=O)(=O)C1=C(N=CC(=C1)C1=CC=CC=N1)N1C=NC(=CC1=O)C1=CC(=CC=N1)C(F)(F)F | C20H13F3N6O3S | null | null | 6'-{6-oxo-4-[4-(trifluoromethyl)pyridin-2-yl]-1,6-dihydropyrimidin-1-yl}-[2,3'-bipyridine]-5'-sulfonamide | null | null | null |
InChI=1S/C15H22N2O2/c1-17(11-12-7-5-6-10-14(12)18)15(19)16-13-8-3-2-4-9-13/h2-4,8-9,12,14,18H,5-7,10-11H2,1H3,(H,16,19)/t12-,14-/m0/s1 | ADRAHSWQODUXQY-JSGCOSHPSA-N | CN(C[C@@H]1CCCC[C@@H]1O)C(=O)NC1=CC=CC=C1 | C15H22N2O2 | CN(CC1CCCCC1O)C(=O)NC1=CC=CC=C1 | null | 3-{[(1S,2S)-2-hydroxycyclohexyl]methyl}-3-methyl-1-phenylurea | null | null | null |
InChI=1S/C16H20N2O.C2HF3O2/c17-16(12-7-9-18-10-8-12)15-13-4-2-1-3-11(13)5-6-14(15)19;3-2(4,5)1(6)7/h1-6,12,16,18-19H,7-10,17H2;(H,6,7) | ADRIUASXVTXQIR-UHFFFAOYSA-N | C1CNCCC1C(C2=C(C=CC3=CC=CC=C32)O)N.C(=O)(C(F)(F)F)O | C18H21F3N2O3 | C1CNCCC1C(C2=C(C=CC3=CC=CC=C32)O)N.C(=O)(C(F)(F)F)O | 1-[amino(piperidin-4-yl)methyl]naphthalen-2-ol;2,2,2-trifluoroacetic acid | 1-[amino(piperidin-4-yl)methyl]naphthalen-2-ol; trifluoroacetic acid | null | null | null |
InChI=1S/C16H14FN3O2S/c1-9-11(5-6-13(17)16(9)23(2)20-8-19)15(22)12(7-18)14(21)10-3-4-10/h5-6,10,12H,3-4H2,1-2H3 | ADRKIHJZFXLEGG-UHFFFAOYSA-N | CC1=C(C=CC(F)=C1[S](C)=NC#N)C(=O)C(C#N)C(=O)C1CC1 | C16H14FN3O2S | null | null | 3-cyclopropyl-2-[4-fluoro-2-methyl-3-(methyl-λ⁴-sulfanyl)benzoyl]-3-oxopropanenitrile | null | null | null |
InChI=1S/C14H16ClN3O3S.C2H2O4/c15-12-5-3-11(4-6-12)14(19,8-18-10-16-9-17-18)13-2-1-7-22(13,20)21;3-1(4)2(5)6/h3-6,9-10,13,19H,1-2,7-8H2;(H,3,4)(H,5,6)/t13-,14+;/m1./s1 | ADRPMDIECMTISQ-DFQHDRSWSA-N | OC(=O)C(O)=O.[H][C@@]1(CCC[S]1(=O)=O)[C@](O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 | C16H18ClN3O7S | null | null | (2R)-2-[(1R)-1-(4-chlorophenyl)-1-hydroxy-2-(1H-1,2,4-triazol-1-yl)ethyl]-1λ⁶-thiolane-1,1-dione; oxalic acid | null | null | null |
InChI=1S/C11H10N2O2/c1-7-11(8(2)15-13-7)10-3-9(6-14)4-12-5-10/h3-6H,1-2H3 | ADRSYLMWJGGODP-UHFFFAOYSA-N | CC1=C(C(C)=NO1)C1=CN=CC(C=O)=C1 | C11H10N2O2 | CC1=C(C(=NO1)C)C2=CC(=CN=C2)C=O | 5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-3-carbaldehyde | 5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-3-carbaldehyde | null | null | null |
InChI=1S/C10H21NO3P/c1-6-13-15(12,14-7-2)9-8-11-10(3,4)5/h8-9H,6-7H2,1-5H3/q-1 | ADRWFQVWVLYMIO-UHFFFAOYSA-N | CCO[P](=O)([CH-]C=NC(C)(C)C)OCC | C10H21NO3P | null | null | diethyl [2-(tert-butylimino)ethan-1-id-1-yl]phosphonate | null | null | null |
InChI=1S/C16H30N4O7S/c1-7(18-14(24)10(17)5-6-28-4)13(23)19-11(8(2)21)15(25)20-12(9(3)22)16(26)27/h7-12,21-22H,5-6,17H2,1-4H3,(H,18,24)(H,19,23)(H,20,25)(H,26,27)/t7-,8+,9+,10-,11-,12-/m0/s1 | ADRWYHNQESPVBY-DOUOGLJNSA-N | null | C16H30N4O7S | null | null | (2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]propanamido]-3-hydroxybutanamido]-3-hydroxybutanoic acid | null | {"ca":1} | null |
InChI=1S/C24H20N8O6S2/c1-39(35,36)23-20(32(31-29-23)17-6-4-5-15(13-17)21-27-24(34)30-28-21)22(33)26-16-11-9-14(10-12-16)18-7-2-3-8-19(18)40(25,37)38/h2-13H,1H3,(H,26,33)(H2,25,37,38)(H2,27,28,30,34) | ADRYOQRLMKQCMG-UHFFFAOYSA-N | C[S](=O)(=O)C1=C(N(N=N1)C1=CC(=CC=C1)C1=NNC(=O)N1)C(=O)NC1=CC=C(C=C1)C1=C(C=CC=C1)[S](N)(=O)=O | C24H20N8O6S2 | null | null | 4-methanesulfonyl-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-N-{2'-sulfamoyl-[1,1'-biphenyl]-4-yl}-1H-1,2,3-triazole-5-carboxamide | null | null | null |
InChI=1S/C21H24FNS/c1-6-15-12-23-13-18(22)19(15)21(9-10-24-21)16-7-8-17(14(2)11-16)20(3,4)5/h6-8,11-13H,1,9-10H2,2-5H3 | ADSAILSQVVXEBR-UHFFFAOYSA-N | CC1=C(C=CC(=C1)C1(CCS1)C1=C(F)C=NC=C1C=C)C(C)(C)C | C21H24FNS | null | null | 4-[2-(4-tert-butyl-3-methylphenyl)thietan-2-yl]-3-ethenyl-5-fluoropyridine | null | null | null |
InChI=1S/C22H16F11N5O3/c1-9(36-19(39)14-10(18(23)24)4-3-6-34-14)16(40-2)12-8-11(20(25,26)27)15(17(37-12)21(28,29)30)38-13(5-7-35-38)41-22(31,32)33/h3-9,16,18H,1-2H3,(H,36,39) | ADSDOOYORKXTRA-UHFFFAOYSA-N | COC(C(C)NC(=O)C1=C(C=CC=N1)C(F)F)C1=NC(=C(N2N=CC=C2OC(F)(F)F)C(=C1)C(F)(F)F)C(F)(F)F | C22H16F11N5O3 | null | null | 3-(difluoromethyl)-N-(1-methoxy-1-{5-[5-(trifluoromethoxy)-1H-pyrazol-1-yl]-4,6-bis(trifluoromethyl)pyridin-2-yl}propan-2-yl)pyridine-2-carboxamide | null | null | null |
InChI=1S/C17H21ClN2O2/c1-12-9-14(18)5-6-15(12)20-16(21)10-13(17(20)22)11-19-7-3-2-4-8-19/h5-6,9,13H,2-4,7-8,10-11H2,1H3 | ADSFHOPCXNENDC-UHFFFAOYSA-N | CC1=C(C=CC(Cl)=C1)N1C(=O)CC(CN2CCCCC2)C1=O | C17H21ClN2O2 | null | null | 1-(4-chloro-2-methylphenyl)-3-[(piperidin-1-yl)methyl]pyrrolidine-2,5-dione | null | null | null |
InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9) | ADSGHWJRPOXXTD-UHFFFAOYSA-N | OC(=O)C=C1OC(=O)C(Cl)=C1 | C6H3ClO4 | C1=C(C(=O)OC1=CC(=O)O)Cl | 2-(4-chloro-5-oxofuran-2-ylidene)acetic acid | 2-(4-chloro-5-oxo-2,5-dihydrofuran-2-ylidene)acetic acid | {"alternativeParents":["CHEMONTID:0000346","CHEMONTID:0002354","CHEMONTID:0003626","CHEMONTID:0000050","CHEMONTID:0002863","CHEMONTID:0004140","CHEMONTID:0003905","CHEMONTID:0001205","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002223","intermediateNodes":[... | null | null |
InChI=1S/C8H10N2O3/c1-13-5-3-2-4(8(10)12)7(11)6(5)9/h2-3,11H,9H2,1H3,(H2,10,12) | ADSMKVUNHDDYBH-UHFFFAOYSA-N | COC1=C(C(=C(C=C1)C(=O)N)O)N | C8H10N2O3 | COC1=C(C(=C(C=C1)C(=O)N)O)N | 3-amino-2-hydroxy-4-methoxybenzamide | 3-amino-2-hydroxy-4-methoxybenzamide | {"alternativeParents":["CHEMONTID:0001917","CHEMONTID:0000190","CHEMONTID:0002515","CHEMONTID:0004670","CHEMONTID:0000178","CHEMONTID:0003999","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0000138","CHEMONTID:0004654","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0004647","CHEMONTID:0003889","CHEMONTID:000034... | null | null |
InChI=1S/C18H12F3N5S/c1-2-12-5-6-14(23-8-12)17(18(20,21)13-4-3-7-22-9-13)26-25-11-16-24-10-15(19)27-16/h1,3-10,25H,11H2 | ADSNEEMAXLKUBX-UHFFFAOYSA-N | FC1=CN=C(CNN=C(C2=CC=C(C=N2)C#C)C(F)(F)C2=CN=CC=C2)S1 | C18H12F3N5S | null | null | 2-(2,2-difluoro-1-{2-[(5-fluoro-1,3-thiazol-2-yl)methyl]hydrazin-1-ylidene}-2-(pyridin-3-yl)ethyl)-5-ethynylpyridine | null | null | null |
InChI=1S/C25H33NO3.ClH/c1-24(2)23-18-20-21(10-7-11-22(20)27)25(24,3)12-13-26(23)14-15-28-16-17-29-19-8-5-4-6-9-19;/h4-11,23,27H,12-18H2,1-3H3;1H/t23-,25+;/m1./s1 | ADSRXASEPRBARX-BUDDBBPTSA-N | Cl.[H][C@]12CC3=C(O)C=CC=C3[C@](C)(CCN1CCOCCOC1=CC=CC=C1)C2(C)C | C25H34ClNO3 | null | null | (1S,9R)-1,13,13-trimethyl-10-[2-(2-phenoxyethoxy)ethyl]-10-azatricyclo[7.3.1.0²,⁷]trideca-2,4,6-trien-6-ol hydrochloride | null | null | null |
InChI=1S/C19H19ClF6N4OS/c1-10(21)15-14(20)16(29-9-28-15)27-8-18(22,23)13-6-5-11(32-13)17(31)30-7-3-2-4-12(30)19(24,25)26/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,27,28,29) | ADSUIWJRRAXAFT-UHFFFAOYSA-N | CC(F)C1=C(Cl)C(NCC(F)(F)C2=CC=C(S2)C(=O)N2CCCCC2C(F)(F)F)=NC=N1 | C19H19ClF6N4OS | null | null | 5-chloro-N-(2,2-difluoro-2-{5-[2-(trifluoromethyl)piperidine-1-carbonyl]thiophen-2-yl}ethyl)-6-(1-fluoroethyl)pyrimidin-4-amine | null | null | null |
InChI=1S/C30H27N7O2S2/c38-41(39)12-10-36(11-13-41)19-25-17-31-30(40-25)22-6-8-27-26(15-22)29(33-20-32-27)35-24-7-9-28-23(14-24)16-34-37(28)18-21-4-2-1-3-5-21/h1-9,14-17,20H,10-13,18-19H2,(H,32,33,35) | ADSXTQYFRQGCSR-UHFFFAOYSA-N | O=[S]1(=O)CCN(CC2=CN=C(S2)C2=CC3=C(C=C2)N=CN=C3NC2=CC=C3N(CC4=CC=CC=C4)N=CC3=C2)CC1 | C30H27N7O2S2 | null | null | 4-[(2-{4-[(1-benzyl-1H-indazol-5-yl)amino]quinazolin-6-yl}-1,3-thiazol-5-yl)methyl]-1λ⁶-thiomorpholine-1,1-dione | null | null | null |
InChI=1S/C13H13Cl2N3O6/c14-8-2-1-7(3-9(8)15)13(24)17-16-10(19)4-18(5-11(20)21)6-12(22)23/h1-3H,4-6H2,(H,16,19)(H,17,24)(H,20,21)(H,22,23) | ADSYCWQKDKMWPO-UHFFFAOYSA-N | OC(=O)CN(CC(O)=O)CC(=O)NNC(=O)C1=CC(Cl)=C(Cl)C=C1 | C13H13Cl2N3O6 | null | null | 2-[(carboxymethyl)({2-[(3,4-dichlorophenyl)formohydrazido]-2-oxoethyl})amino]acetic acid | null | null | null |
InChI=1S/C21H22ClNO5/c1-23(8-9-24)12-14-16(26-2)11-17(27-3)19-20(25)18(28-21(14)19)10-13-6-4-5-7-15(13)22/h4-7,10-11,24H,8-9,12H2,1-3H3 | ADSYVWDQYALOIL-UHFFFAOYSA-N | COC1=C2C(=O)C(OC2=C(CN(C)CCO)C(OC)=C1)=CC1=C(Cl)C=CC=C1 | C21H22ClNO5 | null | null | 2-[(2-chlorophenyl)methylidene]-7-{[(2-hydroxyethyl)(methyl)amino]methyl}-4,6-dimethoxy-2,3-dihydro-1-benzofuran-3-one | null | null | null |
InChI=1S/C21H15F6N5O3S/c1-3-36(34,35)19-16(30-15-5-4-12(10-32(15)19)21(25,26)27)13-9-29-17(31(2)18(13)33)14-8-11(6-7-28-14)20(22,23)24/h4-10H,3H2,1-2H3 | ADSZNVBEDYSFRO-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C(F)(F)F)C1=CN=C(N(C)C1=O)C1=CC(=CC=N1)C(F)(F)F | C21H15F6N5O3S | null | null | 5-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-methyl-2-[4-(trifluoromethyl)pyridin-2-yl]-3,4-dihydropyrimidin-4-one | null | null | null |
InChI=1S/C33H48N6O3S6/c40-31(10-4-1-7-28-13-16-43-46-28)37-34-22-25-19-26(23-35-38-32(41)11-5-2-8-29-14-17-44-47-29)21-27(20-25)24-36-39-33(42)12-6-3-9-30-15-18-45-48-30/h19-24,28-30H,1-18H2,(H,37,40)(H,38,41)(H,39,42) | ADSZYTQPEWTZGC-UHFFFAOYSA-N | O=C(CCCCC1CCSS1)NN=CC1=CC(C=NNC(=O)CCCCC2CCSS2)=CC(C=NNC(=O)CCCCC2CCSS2)=C1 | C33H48N6O3S6 | null | null | N'-{[3,5-bis({[5-(1,2-dithiolan-3-yl)pentanamido]imino}methyl)phenyl]methylidene}-5-(1,2-dithiolan-3-yl)pentanehydrazide | null | null | null |
InChI=1S/C24H26O4/c1-12-9-13(2)17(14(3)10-12)18-21(25)19-20(22(18)26)24(5)15(11-23(19,4)28-24)16-7-6-8-27-16/h6-10,15,19-20,26H,11H2,1-5H3 | ADTAFHGIBFDHJZ-UHFFFAOYSA-N | CC1=CC(C)=C(C2=C(O)C3C(C2=O)C2(C)CC(C4=CC=CO4)C3(C)O2)C(C)=C1 | C24H26O4 | null | null | 8-(furan-2-yl)-5-hydroxy-1,7-dimethyl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one | null | null | null |
InChI=1S/CF2O3S/c2-1(3)6-7(1,4)5 | ADTCKMIJSCWCEZ-UHFFFAOYSA-N | FC1(F)O[S]1(=O)=O | CF2O3S | null | null | difluoro-2λ⁶-oxathiirane-2,2-dione | null | null | null |
InChI=1S/C18H16FN3O3S3/c1-24-12-7-21-17(22-8-12)27-14-6-5-13(19)16-15(14)18(10-20,25-28(16)23)26-9-11-3-2-4-11/h5-8,11H,2-4,9H2,1H3 | ADTFUEIDBTVCKG-UHFFFAOYSA-N | COC1=CN=C(SC2=C3C(=C(F)C=C2)[S](=O)OC3(SCC2CCC2)C#N)N=C1 | C18H16FN3O3S3 | null | null | 3-[(cyclobutylmethyl)sulfanyl]-7-fluoro-4-[(5-methoxypyrimidin-2-yl)sulfanyl]-1-oxo-3H-2,1λ⁴-benzoxathiole-3-carbonitrile | null | null | null |
InChI=1S/C20H15BrF8N4O/c1-2-3-12-7-30-8-14(33-10-31-9-32-33)16(12)17(18(22,23)24)11-4-5-15(13(21)6-11)34-20(28,29)19(25,26)27/h4-10,17H,2-3H2,1H3 | ADTKKSUGWRZMDN-UHFFFAOYSA-N | CCCC1=C(C(C2=CC(Br)=C(OC(F)(F)C(F)(F)F)C=C2)C(F)(F)F)C(=CN=C1)N1C=NC=N1 | C20H15BrF8N4O | null | null | 4-{1-[3-bromo-4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-2,2,2-trifluoroethyl}-3-propyl-5-(1H-1,2,4-triazol-1-yl)pyridine | null | null | null |
InChI=1S/2C11H12NO.2C5H5N.Ni/c2*1-9-3-5-11(6-4-9)12-8-7-10(2)13;2*1-2-4-6-5-3-1;/h2*3-8H,1-2H3;2*1-5H;/q2*-1;;;+2 | ADTLEQKMWZBYLM-UHFFFAOYSA-N | CC1=CC=C(C=C1)[N]1=C[CH-]C(C)=[O][Ni++]11([O]=C(C)[CH-]C=[N]1C1=CC=C(C)C=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1 |c:3,5,12,20,28,33,35,40,42,t:1,8,16,23,25,31,38,(,11.25,;1.23,10.54,;2.56,11.31,;3.89,10.54,;3.89,9,;2.56,8.23,;1.23,9,;4.48,7.4,;2.74,7.4,;1.87,5.91,;2.74,4.42,;2.03,3.2,;4.48,4.42,;5.34,5.91,;6.21,4.42,;7.94,4.42... | C32H34N4NiO2 | CC1=CC=C(C=C1)[N]1=C[CH-]C(C)=[O][Ni++]11([O]=C(C)[CH-]C=[N]1C1=CC=C(C)C=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1 | null | null | null | null | null |
InChI=1S/C35H48O6/c1-35(2,29-13-17-33(18-14-29)40-25-31(36)23-38-21-27-9-5-3-6-10-27)30-15-19-34(20-16-30)41-26-32(37)24-39-22-28-11-7-4-8-12-28/h3-5,7,13-20,27-28,31-32,36-37H,6,8-12,21-26H2,1-2H3 | ADTXRRMVYUXMAY-UHFFFAOYSA-N | CC(C)(C1=CC=C(OCC(O)COCC2CCC=CC2)C=C1)C1=CC=C(OCC(O)COCC2CCC=CC2)C=C1 | C35H48O6 | null | null | 1-[(cyclohex-3-en-1-yl)methoxy]-3-{4-[2-(4-{3-[(cyclohex-3-en-1-yl)methoxy]-2-hydroxypropoxy}phenyl)propan-2-yl]phenoxy}propan-2-ol | null | null | null |
InChI=1S/C18H11F6N3O3S/c1-9-11(19)7-13(17(21)16(9)20)27-6-5-15(25-27)29-8-10-12(26-31-28)3-2-4-14(10)30-18(22,23)24/h2-7H,8H2,1H3 | ADTYVDBKZNENAG-UHFFFAOYSA-N | CC1=C(F)C(F)=C(C=C1F)N1C=CC(OCC2=C(OC(F)(F)F)C=CC=C2N=[S]=O)=N1 | C18H11F6N3O3S | null | null | 3-({2-[(oxo-λ⁴-sulfanylidene)amino]-6-(trifluoromethoxy)phenyl}methoxy)-1-(2,3,5-trifluoro-4-methylphenyl)-1H-pyrazole | null | null | null |
InChI=1S/C11H11BrFN5O3/c1-3-17-11(21)18(10(20)16(17)2)9-6(13)4-5(12)7(15-9)8(14)19/h4H,3H2,1-2H3,(H2,14,19) | ADTZIYNZZOATKN-UHFFFAOYSA-N | CCN1N(C)C(=O)N(C1=O)C1=C(F)C=C(Br)C(=N1)C(N)=O | C11H11BrFN5O3 | CCN1N(C)C(=O)N(C1=O)C1=C(F)C=C(Br)C(=N1)C(N)=O | null | 3-bromo-6-(1-ethyl-2-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-5-fluoropyridine-2-carboxamide | null | null | null |
InChI=1S/C58H93N15O19S/c1-28(2)18-35(69-55(88)46(59)30(5)6)50(83)63-22-43(78)61-24-45(80)67-40(27-93)53(86)71-38(25-74)52(85)72-47(33(9)76)56(89)65-32(8)49(82)68-36(19-29(3)4)51(84)70-37(20-34-14-11-10-12-15-34)57(90)73-17-13-16-41(73)54(87)64-31(7)48(81)62-21-42(77)60-23-44(79)66-39(26-75)58(91)92/h10-12,14-15,28-33,3... | ADUGKPBQJNOTNT-FKTPBZHDSA-N | CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(O)=O | C58H93N15O19S | null | null | (2S)-2-(2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2R)-2-(2-{2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanamido]acetamido}acetamido)-3-sulfanylpropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]propanamido]-4-methylpentanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}propana... | null | null | null |
InChI=1S/C20H25NO5S/c1-4-25-19-12-21-18(27-19)6-5-9-26-17-8-7-14(2)15(11-17)10-16(13-22)20(23)24-3/h7-8,11-13,22H,4-6,9-10H2,1-3H3 | ADUHBOXKJIIFKE-UHFFFAOYSA-N | CCOC1=CN=C(CCCOC2=CC=C(C)C(CC(=CO)C(=O)OC)=C2)S1 | C20H25NO5S | null | null | methyl 2-({5-[3-(5-ethoxy-1,3-thiazol-2-yl)propoxy]-2-methylphenyl}methyl)-3-hydroxyprop-2-enoate | null | null | null |
InChI=1S/C19H18BrN5O3S/c1-11-22-23-24-25(11)8-9-28-19-12(10-21)6-7-13(17(19)20)18(27)16-14(26)4-3-5-15(16)29-2/h6-7H,3-5,8-9H2,1-2H3 | ADUMSECXHXLHGU-UHFFFAOYSA-N | CSC1=C(C(=O)C2=C(Br)C(OCCN3N=NN=C3C)=C(C=C2)C#N)C(=O)CCC1 | C19H18BrN5O3S | null | null | 3-bromo-2-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethoxy]-4-[2-(methylsulfanyl)-6-oxocyclohex-1-ene-1-carbonyl]benzonitrile | null | null | null |
InChI=1S/C57H43NSi/c1-57(2)52-29-17-15-27-47(52)48-34-32-43(38-53(48)57)58(54-36-31-42(40-19-7-3-8-20-40)37-51(54)41-21-9-4-10-22-41)44-33-35-50-49-28-16-18-30-55(49)59(56(50)39-44,45-23-11-5-12-24-45)46-25-13-6-14-26-46/h3-39H,1-2H3 | ADUPFHOGQXFBGP-UHFFFAOYSA-N | CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C2C3=CC=CC=C3[Si](C2=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=C(C=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1 | C57H43NSi | null | null | N-(9,9-dimethyl-9H-fluoren-2-yl)-8,8-diphenyl-N-{5-phenyl-[1,1'-biphenyl]-2-yl}-8-silatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine | null | null | null |
InChI=1S/C15H17IN2O2/c1-4-11-17(2)14(19)9-10-15(20)18(3)13-8-6-5-7-12(13)16/h4-10H,1,11H2,2-3H3/b10-9+ | ADUQEYAKRFXGRW-MDZDMXLPSA-N | CN(CC=C)C(=O)/C=C/C(=O)N(C)C1=CC=CC=C1I | C15H17IN2O2 | CN(CC=C)C(=O)C=CC(=O)N(C)C1=CC=CC=C1I | (E)-N'-(2-iodophenyl)-N,N'-dimethyl-N-prop-2-enylbut-2-enediamide | (2E)-N'-(2-iodophenyl)-N,N'-dimethyl-N-(prop-2-en-1-yl)but-2-enediamide | null | null | null |
InChI=1S/C25H15N7O6S/c1-12-7-9-14(10-8-12)32-27-18-16(39(35,36)37)11-15-17(19(18)28-32)26-22-20-21(23(33)24(34)25(22)38-15)30-31(29-20)13-5-3-2-4-6-13/h2-11,34H,1H3,(H,35,36,37) | ADURCGJUTXMKBC-UHFFFAOYSA-N | CC1=CC=C(C=C1)N1N=C2C(=N1)C1=C(OC3=C(O)C(=O)C4=NN(N=C4C3=N1)C1=CC=CC=C1)C=C2[S](O)(=O)=O | C25H15N7O6S | null | null | 14-hydroxy-6-(4-methylphenyl)-15-oxo-18-phenyl-12-oxa-2,5,6,7,17,18,19-heptaazapentacyclo[11.7.0.0³,¹¹.0⁴,⁸.0¹⁶,²⁰]icosa-1,3(11),4,7,9,13,16,19-octaene-9-sulfonic acid | null | null | null |
InChI=1S/C14H18O/c1-13(2)10-6-9-12-14(13,15-12)11-7-4-3-5-8-11/h3-5,7-8,12H,6,9-10H2,1-2H3/t12-,14-/m1/s1 | ADURGDQEWDBWOC-TZMCWYRMSA-N | [H][C@@]12CCCC(C)(C)[C@@]1(O2)C1=CC=CC=C1 | C14H18O | [H]C12CCCC(C)(C)C1(O2)C1=CC=CC=C1 | null | (1R,6R)-2,2-dimethyl-1-phenyl-7-oxabicyclo[4.1.0]heptane | null | null | null |
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