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/C42H64N2O12/c1-12-31-42(8)35(44(40(50)56-42)20-16-17-21-45)26(4)32(46)24(2)23-41(7,51-11)36(27(5)33(47)28(6)37(48)53-31)55-39-34(30(43(9)10)22-25(3)52-39)54-38(49)29-18-14-13-15-19-29/h13-15,18-19,24-28,30-31,34-36,39,45H,12,16-17,20-23H2,1-11H3/t24-,25-,26+,27+,28-,30+,31-,34-,35-,36-,39+,41-,42-/m1/s1 | ALERKGLQKUHPTH-UFCDOCQKSA-N | [H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(=O)C3=CC=CC=C3)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCO | C42H64N2O12 | null | null | (2S,3R,4S,6R)-2-{[(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-ethyl-1-(4-hydroxybutyl)-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-tetradecahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazol-10-yl]oxy}-4-(dimethylamino)-6-methyloxan-3-yl benzoate | null | null | null |
InChI=1S/C19H32N4O5S/c1-13(2)10-11-23(16(17(24)22-26)19(3,4)5)29(27,28)15-9-7-8-14(12-15)21-18(25)20-6/h7-9,12-13,16,26H,10-11H2,1-6H3,(H,22,24)(H2,20,21,25)/t16-/m0/s1 | ALERWTKBOKYSLC-INIZCTEOSA-N | CNC(=O)NC1=CC=CC(=C1)[S](=O)(=O)N(CCC(C)C)[C@@H](C(=O)NO)C(C)(C)C | C19H32N4O5S | CNC(=O)NC1=CC=CC(=C1)S(=O)(=O)N(CCC(C)C)C(C(=O)NO)C(C)(C)C | null | (2R)-N-hydroxy-3,3-dimethyl-2-[N-(3-methylbutyl)3-[(methylcarbamoyl)amino]benzenesulfonamido]butanamide | null | null | null |
InChI=1S/C45H49BN6O6/c1-2-37(31-6-4-3-5-7-31)42(32-8-12-34(13-9-32)46(57)58)33-10-14-35(15-11-33)50-26-22-48(23-27-50)20-21-49-24-28-51(29-25-49)36-16-17-38-39(30-36)45(56)52(44(38)55)40-18-19-41(53)47-43(40)54/h3-17,30,40,57-58H,2,18-29H2,1H3,(H,47,53,54)/b42-37- | ALEUHSCBQVXIKP-POTMTVGHSA-N | B(C1=CC=C(C=C1)/C(=C(\CC)/C2=CC=CC=C2)/C3=CC=C(C=C3)N4CCN(CC4)CCN5CCN(CC5)C6=CC7=C(C=C6)C(=O)N(C7=O)C8CCC(=O)NC8=O)(O)O | C45H49BN6O6 | B(C1=CC=C(C=C1)C(=C(CC)C2=CC=CC=C2)C3=CC=C(C=C3)N4CCN(CC4)CCN5CCN(CC5)C6=CC7=C(C=C6)C(=O)N(C7=O)C8CCC(=O)NC8=O)(O)O | [4-[(Z)-1-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid | [4-(1-{4-[4-(2-{4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]piperazin-1-yl}ethyl)piperazin-1-yl]phenyl}-2-phenylbut-1-en-1-yl)phenyl]boronic acid | null | null | null |
InChI=1S/C8H12O6S2/c1-5(9)13-7-3-15-16(11,12)4-8(7)14-6(2)10/h7-8H,3-4H2,1-2H3/t7-,8-/m1/s1 | ALEVDIBXJJNMFJ-HTQZYQBOSA-N | CC(=O)O[C@@H]1CS[S](=O)(=O)C[C@H]1OC(C)=O | C8H12O6S2 | CC(=O)OC1CSS(=O)(=O)CC1OC(=O)C | [(4S,5S)-5-acetyloxy-1,1-dioxodithian-4-yl] acetate | (4S,5S)-4-(acetyloxy)-1,1-dioxo-1λ⁶,2-dithian-5-yl acetate | {"alternativeParents":["CHEMONTID:0000346","CHEMONTID:0001238","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001863","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic compounds","substituents":["1,2-dithiane","Dicarboxylic aci... | {"wo":1} | null |
InChI=1S/C6H8ClNO2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,5-6,9-10H,8H2/t5-,6+/m0/s1 | ALEZUHRKRVQRJU-MZQZIECVSA-N | NC1=CC=C(Cl)[C@H](O)[C@@H]1O | C6H8ClNO2 | null | null | (1R,2R)-3-amino-6-chlorocyclohexa-3,5-diene-1,2-diol | null | null | null |
InChI=1S/C20H16BrF3N2O4S/c1-9(27)30-17-16(19(28)26(2)25-18(17)21)15-11-6-5-10(20(22,23)24)7-12(11)13(29-3)8-14(15)31-4/h5-8H,1-4H3 | ALFDJGJKVIKHAX-UHFFFAOYSA-N | COC1=CC(SC)=C(C2=C1C=C(C=C2)C(F)(F)F)C1=C(OC(C)=O)C(Br)=NN(C)C1=O | C20H16BrF3N2O4S | null | null | 3-bromo-5-[4-methoxy-2-(methylsulfanyl)-6-(trifluoromethyl)naphthalen-1-yl]-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate | null | null | null |
InChI=1S/C27H28FN5O4/c28-19-7-9-20(10-8-19)30-27-31-24(29)23-25(32-27)37-14-13-33(26(23)36)21-11-5-18(6-12-21)17-3-1-16(2-4-17)15-22(34)35/h5-12,16-17H,1-4,13-15H2,(H,34,35)(H3,29,30,31,32)/t16-,17- | ALFIRMWXVJKPTA-QAQDUYKDSA-N | NC1=C2C(OCCN(C3=CC=C(C=C3)[C@H]3CC[C@H](CC(O)=O)CC3)C2=O)=NC(NC2=CC=C(F)C=C2)=N1 | C27H28FN5O4 | null | null | 2-[(1r,4r)-4-(4-{4-amino-2-[(4-fluorophenyl)amino]-5-oxo-5H,6H,7H,8H-pyrimido[5,4-f][1,4]oxazepin-6-yl}phenyl)cyclohexyl]acetic acid | null | {"wo":1} | null |
InChI=1S/C60H101N17O18/c1-30(2)44(62)57(92)76-27-13-19-41(76)52(87)71-38(29-78)56(91)75-26-12-20-42(75)53(88)73-46(34(7)79)58(93)77-28-14-17-39(77)50(85)67-33(6)55(90)74-25-11-18-40(74)51(86)69-35(15-8-9-23-61)49(84)68-36(21-22-43(80)81)48(83)66-32(5)47(82)72-45(31(3)4)54(89)70-37(59(94)95)16-10-24-65-60(63)64/h30-42,4... | ALFKGJLXJWOUKY-KNSMSYPJSA-N | CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O | C60H101N17O18 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S,3R)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}propanoyl]pyrrolidin-2-yl]formamido}hexanamido]-4-carboxybutan... | null | null | null |
InChI=1S/C36H42N4O6/c1-36(2,3)46-35(44)38-21-12-11-19-28(32(41)40-29-26-17-9-7-15-24(26)25-16-8-10-18-27(25)29)39-34(43)31-30(45-31)33(42)37-22-20-23-13-5-4-6-14-23/h4-10,13-18,28-31H,11-12,19-22H2,1-3H3,(H,37,42)(H,38,44)(H,39,43)(H,40,41)/t28-,30-,31-/m0/s1 | ALFLJCIMUWQOKP-ASVWTAOFSA-N | CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCCC1=CC=CC=C1)C(=O)NC1C2=CC=CC=C2C2=CC=CC=C12 | C36H42N4O6 | CC(C)(C)OC(=O)NCCCCC(NC(=O)C1OC1C(=O)NCCC1=CC=CC=C1)C(=O)NC1C2=CC=CC=C2C2=CC=CC=C12 | null | tert-butyl N-[(5S)-5-[(9H-fluoren-9-yl)carbamoyl]-5-{[(2S,3S)-3-[(2-phenylethyl)carbamoyl]oxiran-2-yl]formamido}pentyl]carbamate | null | null | null |
InChI=1S/C26H33N5O5/c1-14(2)28-25(32)15-6-8-16(9-7-15)29-20-11-18(35-4)13-27-23(20)24-30-19-10-17(34-3)12-21(36-5)22(19)26(33)31-24/h10-16,29H,6-9H2,1-5H3,(H,28,32)(H,30,31,33)/t15-,16+ | ALFLLBIAQCGXJP-IYBDPMFKSA-N | COC1=CC(N[C@H]2CC[C@H](CC2)C(=O)NC(C)C)=C(N=C1)C1=NC(=O)C2=C(OC)C=C(OC)C=C2N1 | C26H33N5O5 | COC1=CC(NC2CCC(CC2)C(=O)NC(C)C)=C(N=C1)C1=NC(=O)C2=C(OC)C=C(OC)C=C2N1 | null | (1s,4s)-4-{[2-(5,7-dimethoxy-4-oxo-1,4-dihydroquinazolin-2-yl)-5-methoxypyridin-3-yl]amino}-N-(propan-2-yl)cyclohexane-1-carboxamide | null | {"us":1} | null |
InChI=1S/C20H22Cl3N3O2S/c1-2-28-19(27)17(16-14(22)9-12(21)10-15(16)23)29-20-25-24-18(11-5-3-6-11)26(20)13-7-4-8-13/h9-11,13,17H,2-8H2,1H3 | ALFLLCGEZHHLIX-UHFFFAOYSA-N | CCOC(=O)C(SC1=NN=C(C2CCC2)N1C1CCC1)C1=C(Cl)C=C(Cl)C=C1Cl | C20H22Cl3N3O2S | null | null | ethyl 2-[(4,5-dicyclobutyl-4H-1,2,4-triazol-3-yl)sulfanyl]-2-(2,4,6-trichlorophenyl)acetate | null | null | null |
InChI=1S/C57H37NO/c1-56(44-24-10-5-19-38(44)39-20-6-11-25-45(39)56)36-33-34-43-53(35-36)59-52-32-16-31-51(55(43)52)58(37-17-3-2-4-18-37)50-30-15-29-49-54(50)42-23-9-14-28-48(42)57(49)46-26-12-7-21-40(46)41-22-8-13-27-47(41)57/h2-35H,1H3 | ALFNHPWWHPEDGB-UHFFFAOYSA-N | CC1(C2=CC=CC=C2C3=CC=CC=C31)C4=CC5=C(C=C4)C6=C(C=CC=C6O5)N(C7=CC=CC=C7)C8=CC=CC9=C8C1=CC=CC=C1C91C2=CC=CC=C2C2=CC=CC=C12 | C57H37NO | CC1(C2=CC=CC=C2C3=CC=CC=C31)C4=CC5=C(C=C4)C6=C(C=CC=C6O5)N(C7=CC=CC=C7)C8=CC=CC9=C8C1=CC=CC=C1C91C2=CC=CC=C2C2=CC=CC=C12 | 7-(9-methylfluoren-9-yl)-N-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-1-amine | 11-(9-methyl-9H-fluoren-9-yl)-N-phenyl-N-{9,9'-spirobi[fluoren]-4-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-amine | null | null | null |
InChI=1S/C13H19NO2.ClH/c1-5-6-10-7-11(9-14(2)3)13(15)12(8-10)16-4;/h5,7-8,15H,1,6,9H2,2-4H3;1H | ALFOLLVLRFBCFU-UHFFFAOYSA-N | Cl.COC1=CC(CC=C)=CC(CN(C)C)=C1O | C13H20ClNO2 | null | null | 2-[(dimethylamino)methyl]-6-methoxy-4-(prop-2-en-1-yl)phenol hydrochloride | null | null | null |
InChI=1S/C20H22Br2N6O/c1-11-12(2)25-28(24-11)18-8-15(21)7-14(19(18)22)9-27(16-5-6-16)20(29)17-10-26(4)23-13(17)3/h7-8,10,16H,5-6,9H2,1-4H3 | ALFVOORWPIKPLP-UHFFFAOYSA-N | CN1C=C(C(=O)N(CC2=C(Br)C(=CC(Br)=C2)N2N=C(C)C(C)=N2)C2CC2)C(C)=N1 | C20H22Br2N6O | null | null | N-cyclopropyl-N-{[2,5-dibromo-3-(4,5-dimethyl-2H-1,2,3-triazol-2-yl)phenyl]methyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/3C11H21NO2.Al.3ClH/c3*1-6-12(7-2,8-3)11(9(4)13)10(5)14;;;;/h3*6-8H2,1-5H3;;3*1H/q;;;+3;;;/p-3 | ALFVSQAFMPCORO-UHFFFAOYSA-K | CC[N+](CC)(CC)[C-]1C(C)=[O][Al+3]234([O]=C1C)[O]=C(C)[C-](C(C)=[O]2)[N+](CC)(CC)CC.CC[N+](CC)(CC)[C-](C(C)=[O]3)C(C)=[O]4.[Cl-].[Cl-].[Cl-] | C33H63AlCl3N3O6 | null | null | 2,4,8,10,13,15-hexamethyl-3,9,14-tris(triethylazaniumyl)-1λ³,5λ³,7λ³,11λ³,12λ³,16λ³-hexaoxa-6-aluminaspiro[5.5⁶.5⁶]hexadeca-1,4,7,10,12,15-hexaene-6,6,6-tris(ylium)-3,9,14-triide trichloride | null | null | null |
InChI=1S/C19H13NOS/c1-21-12-9-10-15-14(11-12)13-5-4-8-18-19(13)20(15)16-6-2-3-7-17(16)22-18/h2-11H,1H3 | ALFVYRLZBQMXOA-UHFFFAOYSA-N | COC1=CC=C2N3C4=C(SC5=CC=CC=C35)C=CC=C4C2=C1 | C19H13NOS | null | null | 5-methoxy-13-thia-1-azapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8,10,12(20),14,16,18-nonaene | null | null | null |
InChI=1S/C32H29F4N7O/c33-25-14-19(23-7-3-2-6-21(23)18-42-12-4-1-5-13-42)9-11-26(25)39-31(44)27-17-28(32(34,35)36)41-43(27)22-10-8-20-15-29(37)40-30(38)24(20)16-22/h2-3,6-11,14-17H,1,4-5,12-13,18H2,(H,39,44)(H4,37,38,40) | ALGACKJHWYMVLV-UHFFFAOYSA-N | NC1=CC2=C(C=C(C=C2)N2N=C(C=C2C(=O)NC2=C(F)C=C(C=C2)C2=C(CN3CCCCC3)C=CC=C2)C(F)(F)F)C(N)=N1 | C32H29F4N7O | null | null | 1-(1,3-diaminoisoquinolin-7-yl)-N-{3-fluoro-2'-[(piperidin-1-yl)methyl]-[1,1'-biphenyl]-4-yl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide | null | null | null |
InChI=1S/C13H15F6N3O2S2/c1-11(10(25)20-2,26(23,24)4-3-12(14,15)16)5-8-6-22-9(7-21-8)13(17,18)19/h6-7H,3-5H2,1-2H3,(H,20,25) | ALGBCPDEUQOYGF-UHFFFAOYSA-N | CNC(=S)C(C)(CC1=NC=C(N=C1)C(F)(F)F)[S](=O)(=O)CCC(F)(F)F | C13H15F6N3O2S2 | null | null | N,2-dimethyl-3-[5-(trifluoromethyl)pyrazin-2-yl]-2-(3,3,3-trifluoropropanesulfonyl)propanethioamide | null | null | null |
InChI=1S/C26H26N4O4S/c1-6-17-10-9-11-21(30-26(31)29(4)27-28-30)20(17)16-33-22-13-12-19(14-18(22)7-2)25-23(35-5)15-24(34-25)32-8-3/h1,9-15H,7-8,16H2,2-5H3 | ALGBEDUGQVFCQH-UHFFFAOYSA-N | CCOC1=CC(SC)=C(O1)C1=CC(CC)=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1 | C26H26N4O4S | null | null | 1-[2-({4-[5-ethoxy-3-(methylsulfanyl)furan-2-yl]-2-ethylphenoxy}methyl)-3-ethynylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C26H19NO3/c1-15-3-4-16(2)25-22(15)11-21(14-27-25)24-13-20-10-9-19(12-23(20)30-24)17-5-7-18(8-6-17)26(28)29/h3-14H,1-2H3,(H,28,29) | ALGDEFCBKYNDHG-UHFFFAOYSA-N | CC1=C2C=C(C=NC2=C(C=C1)C)C3=CC4=C(O3)C=C(C=C4)C5=CC=C(C=C5)C(=O)O | C26H19NO3 | CC1=C2C=C(C=NC2=C(C=C1)C)C3=CC4=C(O3)C=C(C=C4)C5=CC=C(C=C5)C(=O)O | 4-[2-(5,8-dimethylquinolin-3-yl)-1-benzofuran-6-yl]benzoic acid | 4-[2-(5,8-dimethylquinolin-3-yl)-1-benzofuran-6-yl]benzoic acid | null | null | null |
InChI=1S/C10H10N2O2/c13-6-5-11-9-7-3-1-2-4-8(7)12-10(9)14/h1-4,13H,5-6H2,(H,11,12,14) | ALGKDCZKRHRBIK-UHFFFAOYSA-N | C1=CC=C2C(=C1)C(=NCCO)C(=O)N2 | C10H10N2O2 | C1=CC=C2C(=C1)C(=NCCO)C(=O)N2 | 3-(2-hydroxyethylimino)-1H-indol-2-one | 3-[(2-hydroxyethyl)imino]-2,3-dihydro-1H-indol-2-one | null | null | null |
InChI=1S/C27H32N4O5/c1-6-18-11-10-12-22(31-27(32)30(5)28-29-31)21(18)17-35-23-14-13-20(15-19(23)7-2)24-16-25(33-8-3)26(36-24)34-9-4/h10-16H,6-9,17H2,1-5H3 | ALGKPOZGRRHFBS-UHFFFAOYSA-N | CCOC1=C(OCC)C=C(O1)C1=CC(CC)=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C=C1 | C27H32N4O5 | null | null | 1-(2-{[4-(4,5-diethoxyfuran-2-yl)-2-ethylphenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C29H41NS2/c1-7-10-11-18-27(22(4)5)32-29(30-26-17-13-12-15-23(26)6)20-21-31-28-19-14-16-24(8-2)25(28)9-3/h12-17,19-22,27H,7-11,18H2,1-6H3/b21-20+,30-29? | ALGOJVVTQBQBKL-MUMDXTHTSA-N | CCCCCC(SC(\C=C\SC1=C(CC)C(CC)=CC=C1)=NC1=C(C)C=CC=C1)C(C)C | C29H41NS2 | null | null | (2E)-3-[(2,3-diethylphenyl)sulfanyl]-1-[(2-methyloctan-3-yl)sulfanyl]-N-(2-methylphenyl)prop-2-en-1-imine | null | null | null |
InChI=1S/C18H16ClN5S/c1-24-17(15-7-8-16(19)21-12-15)22-23-18(24)25-9-3-6-13-4-2-5-14(10-13)11-20/h2,4-5,7-8,10,12H,3,6,9H2,1H3 | ALGRKWHJFSZQHA-UHFFFAOYSA-N | CN1C(SCCCC2=CC(=CC=C2)C#N)=NN=C1C1=CN=C(Cl)C=C1 | C18H16ClN5S | null | null | 3-(3-{[5-(6-chloropyridin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)benzonitrile | null | null | null |
InChI=1S/C28H26F4O2/c1-27(2,3)17-11-7-15(8-12-17)25(33)19-21(29)20(23(31)24(32)22(19)30)26(34)16-9-13-18(14-10-16)28(4,5)6/h7-14H,1-6H3 | ALGSSGMTAQXKPY-UHFFFAOYSA-N | CC(C)(C)C1=CC=C(C=C1)C(=O)C1=C(F)C(C(=O)C2=CC=C(C=C2)C(C)(C)C)=C(F)C(F)=C1F | C28H26F4O2 | null | null | [3-(4-tert-butylbenzoyl)-2,4,5,6-tetrafluorophenyl](4-tert-butylphenyl)methanone | null | null | null |
InChI=1S/C21H18Cl2F6N4O6S/c1-5-13(38-18(35)8(2)30-9(3)34)39-19(36)31-17-15(40(4)37)16(21(27,28)29)32-33(17)14-11(22)6-10(7-12(14)23)20(24,25)26/h6-7,13H,2,5H2,1,3-4H3,(H,30,34)(H,31,36) | ALGUTORCMJMJBO-UHFFFAOYSA-N | CCC(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(F)(F)F)[S](C)=O)OC(=O)C(=C)NC(C)=O | C21H18Cl2F6N4O6S | null | null | 1-[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methanesulfinyl-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy]propyl 2-acetamidoprop-2-enoate | null | null | null |
InChI=1S/C21H28N2O5/c1-6-17-12-16(22-23(17)3)8-7-11-27-18-10-9-15(2)19(13-18)28-20(14-25-4)21(24)26-5/h9-10,12-14H,6-8,11H2,1-5H3 | ALGVNUYABHTRPT-UHFFFAOYSA-N | CCC1=CC(CCCOC2=CC=C(C)C(OC(=COC)C(=O)OC)=C2)=NN1C | C21H28N2O5 | null | null | methyl 2-{5-[3-(5-ethyl-1-methyl-1H-pyrazol-3-yl)propoxy]-2-methylphenoxy}-3-methoxyprop-2-enoate | null | null | null |
InChI=1S/C30H36N2O2/c1-34-21-24-12-14-25(15-13-24)27-8-5-9-28(19-27)29(18-22-6-3-2-4-7-22)32-30(33)26-16-10-23(20-31)11-17-26/h2-9,12-15,19,23,26,29H,10-11,16-18,20-21,31H2,1H3,(H,32,33)/t23-,26-,29? | ALGVZQURNAPORS-APJPSQSRSA-N | COCC1=CC=C(C=C1)C1=CC=CC(=C1)C(CC1=CC=CC=C1)NC(=O)[C@H]1CC[C@H](CN)CC1 | C30H36N2O2 | COCC1=CC=C(C=C1)C1=CC=CC(=C1)C(CC1=CC=CC=C1)NC(=O)C1CCC(CN)CC1 | null | (1r,4r)-4-(aminomethyl)-N-{1-[4'-(methoxymethyl)-[1,1'-biphenyl]-3-yl]-2-phenylethyl}cyclohexane-1-carboxamide | null | null | null |
InChI=1S/C21H26F2N4O3/c1-14(10-11-17-24-12-7-13-25-17)27(26(5)20(29)30-21(2,3)4)19(28)18-15(22)8-6-9-16(18)23/h6-9,12-14H,10-11H2,1-5H3 | ALHJLKMXIVVWRH-UHFFFAOYSA-N | CC(CCC1=NC=CC=N1)N(N(C)C(=O)OC(C)(C)C)C(=O)C1=C(F)C=CC=C1F | C21H26F2N4O3 | null | null | N'-[(tert-butoxy)carbonyl]-2,6-difluoro-N'-methyl-N-[4-(pyrimidin-2-yl)butan-2-yl]benzohydrazide | null | null | null |
InChI=1S/C37H56N10O15S/c1-16(2)28(46-30(54)20(38)11-48)35(59)47-29(17(3)52)36(60)42-22(8-18-9-39-21-7-5-4-6-19(18)21)32(56)43-23(12-49)31(55)40-10-27(53)41-26(15-63)34(58)44-24(13-50)33(57)45-25(14-51)37(61)62/h4-7,9,16-17,20,22-26,28-29,39,48-52,63H,8,10-15,38H2,1-3H3,(H,40,55)(H,41,53)(H,42,60)(H,43,56)(H,44,58)(H,45... | ALHLIDCVKJXINE-NTYVEINOSA-N | CC(C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O | C37H56N10O15S | null | null | (2S)-2-[(2S)-2-[(2R)-2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylbutanamido]-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]acetamido}-3-sulfanylpropanamido]-3-hydroxypropanamido]-3-hydroxypropanoic acid | null | null | null |
InChI=1S/C17H14BrClN2O/c1-11-8-12(18)6-7-15(11)16-10-20-21(2)17(16)22-14-5-3-4-13(19)9-14/h3-10H,1-2H3 | ALHLKIUIWSBGMO-UHFFFAOYSA-N | CN1N=CC(=C1OC1=CC(Cl)=CC=C1)C1=C(C)C=C(Br)C=C1 | C17H14BrClN2O | null | null | 4-(4-bromo-2-methylphenyl)-5-(3-chlorophenoxy)-1-methyl-1H-pyrazole | null | null | null |
InChI=1S/C33H35ClN10OS/c34-26-17-23(41-15-13-37-29(41)19-43(21-5-2-6-21)22-7-3-8-22)10-11-28(26)42-14-12-25-27(18-35)40-44(30(25)32(42)45)24-9-1-4-20(16-24)31-38-39-33(36)46-31/h1,4,9-11,13,15-17,21-22H,2-3,5-8,12,14,18-19,35H2,(H2,36,39) | ALHPQLFKVCFCRC-UHFFFAOYSA-N | NCC1=NN(C2=C1CCN(C2=O)C1=C(Cl)C=C(C=C1)N1C=CN=C1CN(C1CCC1)C1CCC1)C1=CC(=CC=C1)C1=NN=C(N)S1 | C33H35ClN10OS | null | null | 1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-3-(aminomethyl)-6-(2-chloro-4-{2-[(dicyclobutylamino)methyl]-1H-imidazol-1-yl}phenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one | null | null | null |
InChI=1S/C7H4Cl2N2/c8-6-2-1-5(3-4-10)7(9)11-6/h1-2H,3H2 | ALHUEZNKFDLZHY-UHFFFAOYSA-N | ClC1=NC(Cl)=C(CC#N)C=C1 | C7H4Cl2N2 | C1=CC(=NC(=C1CC#N)Cl)Cl | 2-(2,6-dichloropyridin-3-yl)acetonitrile | 2-(2,6-dichloropyridin-3-yl)acetonitrile | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004532","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0001516","CHEMONTID:0004150"],"substituents":["Polyhalopyridine","2-halopyridine","Aryl chloride","Aryl halide","Heteroaromatic compound","Carb... | {"tw":1,"jp":1,"wo":5,"cn":3,"ep":4,"ca":3,"us":11} | null |
InChI=1S/C25H29N3OS/c1-28(14-16-8-4-3-5-9-16)15-22-23-18-10-6-7-11-20(18)27-25(29)19-12-17(30-2)13-21(26-22)24(19)23/h3-5,8-9,12-13,18,20,26H,6-7,10-11,14-15H2,1-2H3,(H,27,29) | ALHXPIUNYHSPEY-UHFFFAOYSA-N | CSC1=CC2=C3C(NC(CN(C)CC4=CC=CC=C4)=C3C3CCCCC3NC2=O)=C1 | C25H29N3OS | null | null | 16-{[benzyl(methyl)amino]methyl}-12-(methylsulfanyl)-8,15-diazatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-1(16),10(17),11,13-tetraen-9-one | null | null | null |
InChI=1S/C25H27N3O3S2/c1-15(2)32-25-27-23(21(14-26)22-17(4)8-7-9-18(22)5)19(6)24(28-25)31-33(29,30)20-12-10-16(3)11-13-20/h7-13,15,21H,1-6H3 | ALICDLDJBFWYST-UHFFFAOYSA-N | CC(C)SC1=NC(O[S](=O)(=O)C2=CC=C(C)C=C2)=C(C)C(=N1)C(C#N)C1=C(C)C=CC=C1C | C25H27N3O3S2 | null | null | 6-[cyano(2,6-dimethylphenyl)methyl]-5-methyl-2-(propan-2-ylsulfanyl)pyrimidin-4-yl 4-methylbenzene-1-sulfonate | null | null | null |
InChI=1S/C21H13F8N7O3S/c1-2-40(38,39)17-16(32-15-5-14(31-10-36(15)17)33-4-3-11(7-33)20(24,25)26)35-8-12-6-30-13(9-34(12)18(35)37)19(22,23)21(27,28)29/h3-10H,2H2,1H3 | ALICSNLSPIMUIF-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=C(N=CN12)N1C=CC(=C1)C(F)(F)F)N1C=C2C=NC(=CN2C1=O)C(F)(F)C(F)(F)F | C21H13F8N7O3S | null | null | 2-[3-(ethanesulfonyl)-7-[3-(trifluoromethyl)-1H-pyrrol-1-yl]imidazo[1,2-c]pyrimidin-2-yl]-6-(1,1,2,2,2-pentafluoroethyl)-2H,3H-imidazo[1,5-a]pyrazin-3-one | null | null | null |
InChI=1S/C100H147N31O27/c1-51(2)37-70(93(152)128-73(40-57-44-112-64-24-11-8-21-60(57)64)97(156)131-36-18-29-75(131)95(154)117-47-77(135)118-52(3)84(143)129-74(50-132)88(147)116-49-80(138)121-66(26-13-15-33-102)92(151)130-83(54(5)133)96(155)124-69(30-31-81(139)140)89(148)119-53(4)98(157)158)126-91(150)68(28-17-35-109-10... | ALIIRAMECIUWFQ-XTVDMMMRSA-N | CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(... | C100H147N31O27 | null | null | (4S)-4-[(2S,3R)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-(1H-indol-3-yl)propanamido]acetamido}hexanamido]acetamido}acetamido)-5-carbamimidamidopentanamido]-3-(1H-indol-3-yl)propanamido]-5-carbamimidami... | null | null | null |
InChI=1S/C17H16BrClN4O4/c1-9-2-5-12(24)13(15(9)25)16(26)10-3-4-11(18)17(14(10)19)27-7-6-23-21-8-20-22-23/h3-4,8-9,13H,2,5-7H2,1H3 | ALIPZSYSXNTIKG-UHFFFAOYSA-N | CC1CCC(=O)C(C(=O)C2=C(Cl)C(OCCN3N=CN=N3)=C(Br)C=C2)C1=O | C17H16BrClN4O4 | null | null | 2-{4-bromo-2-chloro-3-[2-(2H-1,2,3,4-tetrazol-2-yl)ethoxy]benzoyl}-4-methylcyclohexane-1,3-dione | null | null | null |
InChI=1S/C24H28N2O12/c25-13(21(32)26-14(22(33)34)8-10-1-4-12(27)5-2-10)7-11-3-6-16(15(28)9-11)37-24-19(31)17(29)18(30)20(38-24)23(35)36/h1-6,9,13-14,17-20,24,27-31H,7-8,25H2,(H,26,32)(H,33,34)(H,35,36)/t13-,14-,17-,18-,19+,20-,24?/m0/s1 | ALISSMPSXHCQCA-ZATMZFPWSA-N | C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CC2=CC(=C(C=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)N)O | C24H28N2O12 | C1=CC(=CC=C1CC(C(=O)O)NC(=O)C(CC2=CC(=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)N)O | (2S,3S,4S,5R)-6-[4-[(2S)-2-amino-3-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-oxopropyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid | (2S,3S,4S,5R)-6-{4-[(2S)-2-amino-2-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | null | null | null |
InChI=1S/C24H23F3N4O4S2/c1-13-10-20(14(2)9-15(13)17-12-37-22(36-5)21(17)33-4)34-11-16-18(31-23(32)30(3)28-29-31)7-6-8-19(16)35-24(25,26)27/h6-10,12H,11H2,1-5H3 | ALIWDGDAOKFQFZ-UHFFFAOYSA-N | COC1=C(SC)SC=C1C1=CC(C)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1C | C24H23F3N4O4S2 | COC1=C(SC)SC=C1C1=CC(C)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1C | null | 1-[2-({4-[4-methoxy-5-(methylsulfanyl)thiophen-3-yl]-2,5-dimethylphenoxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C20H18F4N8O2/c1-29(2)12-9-16(20(22,23)24)25-17(10-12)31-8-7-18(26-31)34-11-13-14(21)5-4-6-15(13)32-19(33)30(3)27-28-32/h4-10H,11H2,1-3H3 | ALIWFOGJOIOGDW-UHFFFAOYSA-N | CN(C)C1=CC(=NC(=C1)N1C=CC(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)=N1)C(F)(F)F | C20H18F4N8O2 | null | null | 1-{2-[({1-[4-(dimethylamino)-6-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-3-yl}oxy)methyl]-3-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C9H12N2O3/c1-9(2)13-6-5(3-4-10)11-8(12)7(6)14-9/h5-7H,3H2,1-2H3,(H,11,12)/t5-,6-,7-/m0/s1 | ALIYHGQCVWULEE-ACZMJKKPSA-N | CC1(O[C@H]2[C@@H](NC(=O)[C@H]2O1)CC#N)C | C9H12N2O3 | CC1(OC2C(NC(=O)C2O1)CC#N)C | 2-[(3aS,6S,6aS)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile | 2-[(3aS,4S,6aS)-2,2-dimethyl-6-oxo-hexahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetonitrile | {"alternativeParents":["CHEMONTID:0003031","CHEMONTID:0001316","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004472","intermediateNodes":["CHEMONTID:0001656"]... | null | null |
InChI=1S/C16H22O3S/c1-5-15(4,19-13(3)17)16(10-11-16)20(18)14-8-6-12(2)7-9-14/h6-9H,5,10-11H2,1-4H3/t15-,20-/m0/s1 | ALJAVLTWKRLPMC-YWZLYKJASA-N | CC[C@](C)(OC(C)=O)C1(CC1)[S@@](=O)C1=CC=C(C)C=C1 | C16H22O3S | null | null | (2S)-2-{1-[(S)-4-methylbenzenesulfinyl]cyclopropyl}butan-2-yl acetate | null | null | null |
InChI=1S/C20H34Si/c1-6-10-11-12-13-20(21(7-2,8-3)9-4)19-16-14-18(5)15-17-19/h13-17H,6-12H2,1-5H3/b20-13+ | ALJCFBRTACZQJJ-DEDYPNTBSA-N | CCCCC\C=C(/C1=CC=C(C)C=C1)[Si](CC)(CC)CC | C20H34Si | null | null | triethyl[(1E)-1-(4-methylphenyl)hept-1-en-1-yl]silane | null | null | null |
InChI=1S/C18H14F3NO8S/c1-2-28-16(25)17(8-22)6-5-11(23)13-14(17)10-4-3-9(7-12(10)29-15(13)24)30-31(26,27)18(19,20)21/h3-4,7,14,23H,2,5-6H2,1H3/t14-,17+/m1/s1 | ALJDIFUVIFSHSV-CAKDRYDPSA-N | [H][C@@]12C3=CC=C(O[S](=O)(=O)C(F)(F)F)C=C3OC(=O)C1=C(O)CC[C@@]2(C#N)C(=O)OCC | C18H14F3NO8S | null | null | ethyl (10R,10aS)-10-cyano-7-hydroxy-6-oxo-3-(trifluoromethanesulfonyloxy)-6H,8H,9H,10H,10aH-benzo[c]isochromene-10-carboxylate | null | null | null |
InChI=1S/C48H29NO3S/c50-53(51)44-28-13-11-25-41(44)49(30-15-2-1-3-16-30)42-26-14-24-38(48(42)53)45-33-19-5-7-21-35(33)46(36-22-8-6-20-34(36)45)39-29-40-32-18-10-12-27-43(32)52-47(40)37-23-9-4-17-31(37)39/h1-29H | ALJGLWFHLDOXFO-UHFFFAOYSA-N | O=[S]1(=O)C2=CC=CC=C2N(C2=CC=CC=C2)C2=CC=CC(C3=C4C=CC=CC4=C(C4=C3C=CC=C4)C3=C4C=CC=CC4=C4OC5=CC=CC=C5C4=C3)=C12 | C48H29NO3S | O=S1(=O)C2=CC=CC=C2N(C2=CC=CC=C2)C2=CC=CC(C3=C4C=CC=CC4=C(C4=C3C=CC=C4)C3=C4C=CC=CC4=C4OC5=CC=CC=C5C4=C3)=C12 | null | 4-(10-{17-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-8-yl}anthracen-9-yl)-10-phenyl-10H-5λ⁶-phenothiazine-5,5-dione | null | null | null |
InChI=1S/C15H10F7N3O/c16-10-7-9(14(17,18)19)2-1-8(10)3-4-25-13(26)11-12(15(20,21)22)24-6-5-23-11/h1-2,5-7H,3-4H2,(H,25,26) | ALJHEQYHEDZTKE-UHFFFAOYSA-N | FC1=C(CCNC(=O)C2=NC=CN=C2C(F)(F)F)C=CC(=C1)C(F)(F)F | C15H10F7N3O | null | null | N-{2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl}-3-(trifluoromethyl)pyrazine-2-carboxamide | null | null | null |
InChI=1S/C14H15BrN6O3S/c1-4-21-9(3)8(2)14(18-21)25(23,24)19-13(22)10-6-20-7-11(15)16-5-12(20)17-10/h5-7H,4H2,1-3H3,(H,19,22) | ALJHHTSUGMYFSQ-UHFFFAOYSA-N | CCN1N=C(C(C)=C1C)[S](=O)(=O)NC(=O)C1=CN2C=C(Br)N=CC2=N1 | C14H15BrN6O3S | null | null | 6-bromo-N-[(1-ethyl-4,5-dimethyl-1H-pyrazol-3-yl)sulfonyl]imidazo[1,2-a]pyrazine-2-carboxamide | null | null | null |
InChI=1S/C16H16Cl2F4N4O3S/c1-4-6-26(30(27,28)5-2)14-9(18)7-8(17)11(23-14)12-10(13(19)20)15(25(3)24-12)29-16(21)22/h4,7,13,16H,1,5-6H2,2-3H3 | ALJLFKHZGDEUIU-UHFFFAOYSA-N | CC[S](=O)(=O)N(CC=C)C1=NC(C2=NN(C)C(OC(F)F)=C2C(F)F)=C(Cl)C=C1Cl | C16H16Cl2F4N4O3S | CCS(=O)(=O)N(CC=C)C1=NC(C2=NN(C)C(OC(F)F)=C2C(F)F)=C(Cl)C=C1Cl | null | N-{3,5-dichloro-6-[5-(difluoromethoxy)-4-(difluoromethyl)-1-methyl-1H-pyrazol-3-yl]pyridin-2-yl}-N-(prop-2-en-1-yl)ethane-1-sulfonamide | null | null | null |
InChI=1S/C16H13F4N5O2/c1-3-10-8-14(26)24(13-6-4-5-12(17)21-13)23-15(10)27-25-9(2)7-11(22-25)16(18,19)20/h4-8H,3H2,1-2H3 | ALJLWRKLCSGSQT-UHFFFAOYSA-N | CCC1=CC(=O)N(N=C1ON1N=C(C=C1C)C(F)(F)F)C1=CC=CC(F)=N1 | C16H13F4N5O2 | null | null | 5-ethyl-2-(6-fluoropyridin-2-yl)-6-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]oxy}-2,3-dihydropyridazin-3-one | null | null | null |
InChI=1S/C6H3F3.C6H12N3P.Cl.H2O.Ru/c7-4-1-5(8)3-6(9)2-4;1-7-2-9-3-8(1)5-10(4-7)6-9;;;/h1-3H;1-6H2;;1H2;/q;;-1;;+2/p-1 | ALJUQOMMZSNULO-UHFFFAOYSA-M | [Ru++]12345([OH-])([Cl-])([CH]6=[C]1(F)[CH]2=[C]3(F)[CH]4=[C]56F)[P]12CN3CN(CN(C3)C1)C2 | C12H16ClF3N3OPRu | [Ru++]12345([OH-])([Cl-])([CH]6=[C]1(F)[CH]2=[C]3(F)[CH]4=[C]56F)[P]12CN3CN(CN(C3)C1)C2 | null | null | null | null | null |
InChI=1S/C11H13NO/c1-3-9-12-10-7-5-6-8-11(10)13-4-2/h4-9H,2-3H2,1H3 | ALJWJUOFWMGQHI-UHFFFAOYSA-N | CCC=NC1=C(OC=C)C=CC=C1 | C11H13NO | null | null | N-[2-(ethenyloxy)phenyl]propan-1-imine | null | null | null |
InChI=1S/C19H34O2Si/c1-15(2)13-18(14-16(3)4)10-11-19(18,21-22(5,6)7)17-9-8-12-20-17/h8-9,12,15-16H,10-11,13-14H2,1-7H3 | ALJYQYODMDPYSY-UHFFFAOYSA-N | CC(C)CC1(CC(C)C)CCC1(O[Si](C)(C)C)C1=CC=CO1 | C19H34O2Si | null | null | [1-(furan-2-yl)-2,2-bis(2-methylpropyl)cyclobutoxy]trimethylsilane | null | null | null |
InChI=1S/C17H12N2O2/c20-19(21)17-9-5-4-8-15(17)14-10-11-18-16(12-14)13-6-2-1-3-7-13/h1-12H | ALJZMFIVLWNTAZ-UHFFFAOYSA-N | C1=CC=C(C=C1)C2=NC=CC(=C2)C3=CC=CC=C3[N+](=O)[O-] | C17H12N2O2 | C1=CC=C(C=C1)C2=NC=CC(=C2)C3=CC=CC=C3[N+](=O)[O-] | 4-(2-nitrophenyl)-2-phenylpyridine | 4-(2-nitrophenyl)-2-phenylpyridine | {"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0002317","intermediateNodes":[],"kingdom":"CHEMONT... | null | null |
InChI=1S/C54H36/c1-4-12-37(13-5-1)40-20-24-42(25-21-40)53-49-18-10-11-19-50(49)54(43-26-22-41(23-27-43)38-14-6-2-7-15-38)52-36-48(32-33-51(52)53)47-31-30-45-34-44(28-29-46(45)35-47)39-16-8-3-9-17-39/h1-36H | ALJZSBRHVHMEQW-UHFFFAOYSA-N | C1=CC=C(C=C1)C1=CC=C(C=C1)C1=C2C=CC=CC2=C(C2=CC=C(C=C2)C2=CC=CC=C2)C2=C1C=CC(=C2)C1=CC2=C(C=C1)C=C(C=C2)C1=CC=CC=C1 | C54H36 | null | null | 9,10-bis({[1,1'-biphenyl]-4-yl})-2-(6-phenylnaphthalen-2-yl)anthracene | null | null | null |
InChI=1S/C18H15F5N4O3S/c1-3-31(29)14-7-11(26-30-2)8-24-15(14)27-9-25-13-6-10(4-5-12(13)16(27)28)17(19,20)18(21,22)23/h4-9,26H,3H2,1-2H3 | ALKARMMSTICWMD-UHFFFAOYSA-N | CC[S](=O)C1=C(N=CC(NOC)=C1)N1C=NC2=CC(=CC=C2C1=O)C(F)(F)C(F)(F)F | C18H15F5N4O3S | CCS(=O)C1=C(N=CC(NOC)=C1)N1C=NC2=CC(=CC=C2C1=O)C(F)(F)C(F)(F)F | null | 3-[3-(ethanesulfinyl)-5-(methoxyamino)pyridin-2-yl]-7-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydroquinazolin-4-one | null | null | null |
InChI=1S/C19H15F13O2/c1-2-34-13(33)12(9-8-11-6-4-3-5-7-11)10-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h3-7,9H,2,8,10H2,1H3/b12-9- | ALKARUWVYJBWGA-XFXZXTDPSA-N | CCOC(=O)C(\CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C/CC1=CC=CC=C1 | C19H15F13O2 | null | null | ethyl (2Z)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-(2-phenylethylidene)nonanoate | null | null | null |
InChI=1S/C18H23ClO6S/c1-6-24-10-13(16(20)11(3)4)17(21)12-8-9-14(26(5,22)23)18(15(12)19)25-7-2/h8-11H,6-7H2,1-5H3 | ALKBTOACCGJEOL-UHFFFAOYSA-N | CCOC=C(C(=O)C1=C(C(=C(C=C1)S(=O)(=O)C)OCC)Cl)C(=O)C(C)C | C18H23ClO6S | CCOC=C(C(=O)C1=C(C(=C(C=C1)S(=O)(=O)C)OCC)Cl)C(=O)C(C)C | 1-(2-chloro-3-ethoxy-4-methylsulfonylphenyl)-2-(ethoxymethylidene)-4-methylpentane-1,3-dione | 1-(2-chloro-3-ethoxy-4-methanesulfonylphenyl)-2-(ethoxymethylidene)-4-methylpentane-1,3-dione | {"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0003670","CHEMONTID:0000321","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0001099","CHEMONTID:0000128","CHEMONTID:0003674","CHEMONTID:0001030","CHEMONTID:0001363","CHEMONTID:0003888","CHEMONTID:0000275","CHEMONTID:0000505","CHEMONTID:0003891","CHEMONTID:000151... | {"ca":1,"cn":4,"de":1,"ep":2,"jp":1,"us":3} | null |
InChI=1S/C21H15Cl2F4N5O3/c1-3-15-18(23)35-19(28-15)10-7-12(21(25,26)27)17(8-14(10)24)34-9-11-13(22)5-4-6-16(11)32-20(33)31(2)29-30-32/h4-8H,3,9H2,1-2H3 | ALKILRPPMVGUEQ-UHFFFAOYSA-N | CCC1=C(Cl)OC(=N1)C1=CC(=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1F)C(F)(F)F | C21H15Cl2F4N5O3 | null | null | 1-(3-chloro-2-{[4-(5-chloro-4-ethyl-1,3-oxazol-2-yl)-5-fluoro-2-(trifluoromethyl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C26H24F3N3O4S/c1-35-12-11-31-14-18-20(15-5-3-2-4-6-15)25(16-7-9-17(10-8-16)26(27,28)29)24(34,21(18)33)22-23(36-25)32-19(13-30)37-22/h2-10,18,20-21,31,33-34H,11-12,14H2,1H3/t18-,20-,21-,24-,25+/m1/s1 | ALKIZJMYUBGXOM-LQABMAAXSA-N | COCCNC[C@H]1[C@@H](O)[C@@]2(O)C3=C(O[C@]2([C@@H]1C1=CC=CC=C1)C1=CC=C(C=C1)C(F)(F)F)N=C(S3)C#N | C26H24F3N3O4S | null | null | (1S,8R,9S,10S,11R)-1,11-dihydroxy-10-{[(2-methoxyethyl)amino]methyl}-9-phenyl-8-[4-(trifluoromethyl)phenyl]-7-oxa-3-thia-5-azatricyclo[6.3.0.0²,⁶]undeca-2(6),4-diene-4-carbonitrile | null | null | null |
InChI=1S/C15H9ClN4O2/c1-3-10-4-12(22-15-18-6-11(16)7-19-15)13(17-5-10)14-20-9(2)8-21-14/h1,4-8H,2H3 | ALKMOIFVJAQDEN-UHFFFAOYSA-N | CC1=COC(=N1)C1=C(OC2=NC=C(Cl)C=N2)C=C(C=N1)C#C | C15H9ClN4O2 | null | null | 5-chloro-2-{[5-ethynyl-2-(4-methyl-1,3-oxazol-2-yl)pyridin-3-yl]oxy}pyrimidine | null | null | null |
InChI=1S/C19H21NO2S.ClH/c1-20-12-10-19(11-13-20)14-6-3-4-9-17(14)23(21)18-15(19)7-5-8-16(18)22-2;/h3-9H,10-13H2,1-2H3;1H | ALKPNLVCZKNURS-UHFFFAOYSA-N | Cl.COC1=C2C(=CC=C1)C1(CCN(C)CC1)C1=CC=CC=C1[S]2=O | C19H22ClNO2S | null | null | 5'-methoxy-1-methylspiro[piperidine-4,9'-thioxanthen]-10'-one hydrochloride | null | null | null |
InChI=1S/C11H8F3N5O4S/c1-21-5(20)2-4-3-22-8(15-4)9-16-7(19-24-9)6-17-10(23-18-6)11(12,13)14/h4H,2-3H2,1H3 | ALKPOQIOUCRYQA-UHFFFAOYSA-N | COC(=O)CC1COC(=N1)C1=NC(=NS1)C1=NOC(=N1)C(F)(F)F | C11H8F3N5O4S | null | null | methyl 2-(2-{3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,4-thiadiazol-5-yl}-4,5-dihydro-1,3-oxazol-4-yl)acetate | null | null | null |
InChI=1S/C20H19ClF2N2O3/c1-12-7-14(10-25-20(12)21)17(9-24)16(8-19(26)28-11-18(22)23)13-3-5-15(27-2)6-4-13/h3-7,10,16-18H,8,11H2,1-2H3/t16-,17+/m1/s1 | ALKRDQGASHVZTG-LQKAMQBPSA-N | COC1=CC=C(C=C1)[C@@H](CC(=O)OCC(F)F)[C@@H](C#N)C1=CN=C(Cl)C(C)=C1 | C20H19ClF2N2O3 | null | null | 2,2-difluoroethyl (3S,4R)-4-(6-chloro-5-methylpyridin-3-yl)-4-cyano-3-(4-methoxyphenyl)butanoate | null | null | null |
InChI=1S/C22H29ClN2O4S/c1-4-5-20(25-30(3,27)28)22(26)24-13-12-17-8-11-21(16(2)14-17)29-15-18-6-9-19(23)10-7-18/h6-11,14,20,25H,4-5,12-13,15H2,1-3H3,(H,24,26) | ALKRMAPTFNPDBZ-UHFFFAOYSA-N | CCCC(N[S](C)(=O)=O)C(=O)NCCC1=CC(C)=C(OCC2=CC=C(Cl)C=C2)C=C1 | C22H29ClN2O4S | null | null | N-(2-{4-[(4-chlorophenyl)methoxy]-3-methylphenyl}ethyl)-2-methanesulfonamidopentanamide | null | null | null |
InChI=1S/C32H27NO5S/c1-21-12-18-25(19-13-21)39(35,36)33-29(34)20-27(22-14-16-24(37-2)17-15-22)30(23-8-4-3-5-9-23)32-31(33)26-10-6-7-11-28(26)38-32/h3-19,27,30H,20H2,1-2H3/t27-,30+/m0/s1 | ALKSQBUEGZOQIA-BHBYDHKZSA-N | COC1=CC=C(C=C1)[C@@H]1CC(=O)N(C2=C(OC3=CC=CC=C23)[C@@H]1C1=CC=CC=C1)[S](=O)(=O)C1=CC=C(C)C=C1 | C32H27NO5S | null | null | (10S,11R)-11-(4-methoxyphenyl)-14-(4-methylbenzenesulfonyl)-10-phenyl-8-oxa-14-azatricyclo[7.5.0.0²,⁷]tetradeca-1(9),2,4,6-tetraen-13-one | null | null | null |
InChI=1S/C26H25BrN6O/c1-19-9-5-7-13-22(19)30-25(29-18-28)32-15-16-33(24(17-32)20-10-3-2-4-11-20)26(34)31-23-14-8-6-12-21(23)27/h2-14,24H,15-17H2,1H3,(H,29,30)(H,31,34) | ALKUJXKYBAGMQR-UHFFFAOYSA-N | CC1=CC=CC=C1N=C(NC#N)N2CCN(C(C2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4Br | C26H25BrN6O | CC1=CC=CC=C1N=C(NC#N)N2CCN(C(C2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4Br | N-(2-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide | N-(2-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide | null | {"us":1} | null |
InChI=1S/C28H30F3N5O3S/c29-28(30,31)39-22-9-7-20(8-10-22)19-36-24(26-32-18-23(33-26)21-5-2-1-3-6-21)17-25(37)35(27(36)40)12-4-11-34-13-15-38-16-14-34/h1-3,5-10,18,24H,4,11-17,19H2,(H,32,33)/t24-/m0/s1 | ALKVRRNYURBETH-DEOSSOPVSA-N | FC(F)(F)OC1=CC=C(CN2[C@@H](CC(=O)N(CCCN3CCOCC3)C2=S)C2=NC=C(N2)C2=CC=CC=C2)C=C1 | C28H30F3N5O3S | FC(F)(F)OC1=CC=C(CN2C(CC(=O)N(CCCN3CCOCC3)C2=S)C2=NC=C(N2)C2=CC=CC=C2)C=C1 | null | (6S)-3-[3-(morpholin-4-yl)propyl]-6-(5-phenyl-1H-imidazol-2-yl)-2-sulfanylidene-1-{[4-(trifluoromethoxy)phenyl]methyl}-1,3-diazinan-4-one | null | null | null |
InChI=1S/C11H16O4/c1-14-11(15-2)10(13)9(12)8-6-4-3-5-7-8/h3-7,9-13H,1-2H3/t9-,10+/m1/s1 | ALKZBVUYKOSFLM-ZJUUUORDSA-N | COC([C@H]([C@@H](C1=CC=CC=C1)O)O)OC | C11H16O4 | COC(C(C(C1=CC=CC=C1)O)O)OC | (1R,2S)-3,3-dimethoxy-1-phenylpropane-1,2-diol | (1R,2S)-3,3-dimethoxy-1-phenylpropane-1,2-diol | null | null | null |
InChI=1S/C23H27NO6/c1-17(2)11-7-3-4-8-12-21(27)24-18-16-23(30,20(26)15-19(18)25)14-10-6-5-9-13-22(28)29/h3-14,16-17,20,26,30H,15H2,1-2H3,(H,24,27)(H,28,29)/b4-3+,6-5+,11-7+,12-8+,13-9+,14-10+/t20-,23+/m1/s1 | ALLBJZSYVVSJCY-ORCAEKDISA-N | CC(C)\C=C\C=C\C=C\C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(O)=O)[C@H](O)CC1=O | C23H27NO6 | null | null | (2E,4E,6E)-7-[(1S,6R)-1,6-dihydroxy-3-[(2E,4E,6E)-8-methylnona-2,4,6-trienamido]-4-oxocyclohex-2-en-1-yl]hepta-2,4,6-trienoic acid | null | null | null |
InChI=1S/C17H28N2O5.2ClH/c1-22-15-10-13(11-16(23-2)17(15)24-3)14(21)12-19-6-4-18(5-7-19)8-9-20;;/h10-11,14,20-21H,4-9,12H2,1-3H3;2*1H | ALLCXVJUMGGOGI-UHFFFAOYSA-N | COC1=CC(=CC(OC)=C1OC)C(O)CN1CCN(CCO)CC1.Cl.Cl | C17H30Cl2N2O5 | null | null | 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethan-1-ol dihydrochloride | null | null | null |
InChI=1S/C30H32N2O5/c1-30(2,28(34)35)20-27(33)23-10-8-21(9-11-23)22-12-14-24(15-13-22)31-29(36)32-18-16-26(17-19-32)37-25-6-4-3-5-7-25/h3-15,26H,16-20H2,1-2H3,(H,31,36)(H,34,35) | ALLDKNWBZSCYAL-UHFFFAOYSA-N | CC(C)(CC(=O)C1=CC=C(C=C1)C1=CC=C(NC(=O)N2CCC(CC2)OC2=CC=CC=C2)C=C1)C(O)=O | C30H32N2O5 | null | null | 2,2-dimethyl-4-oxo-4-{4'-[(4-phenoxypiperidine-1-carbonyl)amino]-[1,1'-biphenyl]-4-yl}butanoic acid | null | null | null |
InChI=1S/C18H15F3N4O2/c1-10-7-22-15(13-5-4-6-14(25-13)18(19,20)21)16(11(10)2)27-17-23-8-12(26-3)9-24-17/h4-9H,1-3H3 | ALLDUYYMGCSGED-UHFFFAOYSA-N | COC1=CN=C(OC2=C(N=CC(C)=C2C)C2=CC=CC(=N2)C(F)(F)F)N=C1 | C18H15F3N4O2 | null | null | 3-[(5-methoxypyrimidin-2-yl)oxy]-4,5-dimethyl-6'-(trifluoromethyl)-2,2'-bipyridine | null | null | null |
InChI=1S/C20H26ClF3N2O/c1-6-8-26(5)11-25-16-9-12(3)17(10-15(16)21)27-19(20(22,23)24)18-13(4)14(18)7-2/h6,9-11,13-14,18-19H,1,7-8H2,2-5H3 | ALLFPANIVSATSY-UHFFFAOYSA-N | CCC1C(C)C1C(OC1=C(C)C=C(N=CN(C)CC=C)C(Cl)=C1)C(F)(F)F | C20H26ClF3N2O | null | null | N'-{2-chloro-4-[1-(2-ethyl-3-methylcyclopropyl)-2,2,2-trifluoroethoxy]-5-methylphenyl}-N-methyl-N-(prop-2-en-1-yl)methanimidamide | null | null | null |
InChI=1S/C17H19ClN4O2S/c1-12-4-3-5-16(13(12)2)22(21-17-19-10-11-20-17)25(23,24)15-8-6-14(18)7-9-15/h3-9H,10-11H2,1-2H3,(H2,19,20,21) | ALLGEWPTXRSBQY-UHFFFAOYSA-N | CC1=CC=CC(N(N=C2NCCN2)[S](=O)(=O)C2=CC=C(Cl)C=C2)=C1C | C17H19ClN4O2S | null | null | 4-chloro-N-(2,3-dimethylphenyl)-N'-(imidazolidin-2-ylidene)benzene-1-sulfonohydrazide | null | null | null |
InChI=1S/C38H38N6O5S2/c1-3-25-10-12-27(13-11-25)40-36(45)31-22-29(49-4-2)20-26-16-18-43(23-32(26)31)38-42-34(24-51-38)37(46)41-28-14-15-33(35(21-28)44(47)48)39-17-19-50-30-8-6-5-7-9-30/h5-15,20-22,24,39H,3-4,16-19,23H2,1-2H3,(H,40,45)(H,41,46) | ALLGLUZKWVDGMP-UHFFFAOYSA-N | CCOC1=CC(C(=O)NC2=CC=C(CC)C=C2)=C2CN(CCC2=C1)C1=NC(=CS1)C(=O)NC1=CC(=C(NCCSC2=CC=CC=C2)C=C1)[N](=O)=O | C38H38N6O5S2 | null | null | 6-ethoxy-N-(4-ethylphenyl)-2-{4-[(3-nitro-4-{[2-(phenylsulfanyl)ethyl]amino}phenyl)carbamoyl]-1,3-thiazol-2-yl}-1,2,3,4-tetrahydroisoquinoline-8-carboxamide | null | null | null |
InChI=1S/C23H22ClNO3/c1-3-13-7-12(2)18(14-8-15(24)11-25-10-14)9-19(13)20-22(27)16-5-4-6-17(21(16)26)23(20)28/h7-11,16-17,27H,3-6H2,1-2H3 | ALLGWWGQCVAOSE-UHFFFAOYSA-N | CCC1=C(C=C(C(C)=C1)C1=CN=CC(Cl)=C1)C1=C(O)C2CCCC(C2=O)C1=O | C23H22ClNO3 | null | null | 3-[5-(5-chloropyridin-3-yl)-2-ethyl-4-methylphenyl]-4-hydroxybicyclo[3.3.1]non-3-ene-2,9-dione | null | null | null |
InChI=1S/C31H37N5O7S/c1-19(2)16-26(43-31(39)36(5)22-12-8-7-9-13-22)28(37)32-24(17-21-18-35(4)25-15-11-10-14-23(21)25)30-33-27(20(3)42-30)29(38)34-44(6,40)41/h7-15,18-19,24,26H,16-17H2,1-6H3,(H,32,37)(H,34,38)/t24-,26+/m1/s1 | ALLJGQLGAOQKKH-RSXGOPAZSA-N | CC(C)C[C@H](OC(=O)N(C)C1=CC=CC=C1)C(=O)N[C@H](CC1=CN(C)C2=CC=CC=C12)C1=NC(C(=O)N[S](C)(=O)=O)=C(C)O1 | C31H37N5O7S | null | null | (1S)-1-{[(1R)-1-[4-(methanesulfonylcarbamoyl)-5-methyl-1,3-oxazol-2-yl]-2-(1-methyl-1H-indol-3-yl)ethyl]carbamoyl}-3-methylbutyl N-methyl-N-phenylcarbamate | null | null | null |
InChI=1S/C24H30N2O4S/c1-15-5-7-21(9-17(15)3)25-23(27)11-19-13-31(29,30)14-20(19)12-24(28)26-22-8-6-16(2)18(4)10-22/h5-10,19-20H,11-14H2,1-4H3,(H,25,27)(H,26,28) | ALLMJLPXYLHGGR-UHFFFAOYSA-N | CC1=C(C)C=C(NC(=O)CC2C[S](=O)(=O)CC2CC(=O)NC2=CC(C)=C(C)C=C2)C=C1 | C24H30N2O4S | Cc1ccc(NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc2ccc(C)c(C)c2)cc1C | 2-[4-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,1-dioxothiolan-3-yl]-N-(3,4-dimethylphenyl)acetamide | N-(3,4-dimethylphenyl)-2-(4-{[(3,4-dimethylphenyl)carbamoyl]methyl}-1,1-dioxo-1λ⁶-thiolan-3-yl)acetamide | {"alternativeParents":["CHEMONTID:0004210","CHEMONTID:0003282","CHEMONTID:0000233","CHEMONTID:0000505","CHEMONTID:0001663","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000285","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat... | null | null |
InChI=1S/C26H25N3O4S2/c1-35(32,33)29-25-28-26(23(30)22(34-25)18-8-4-2-5-9-18)15-14-17-12-13-20(16-21(17)26)27-24(31)19-10-6-3-7-11-19/h2-13,16,22-23,30H,14-15H2,1H3,(H,27,31)(H,28,29) | ALLNXUWIKNTJNA-UHFFFAOYSA-N | C[S](=O)(=O)NC1=NC2(CCC3=CC=C(NC(=O)C4=CC=CC=C4)C=C23)C(O)C(S1)C1=CC=CC=C1 | C26H25N3O4S2 | CS(=O)(=O)NC1=NC2(CCC3=CC=C(NC(=O)C4=CC=CC=C4)C=C23)C(O)C(S1)C1=CC=CC=C1 | null | N-{5'-hydroxy-2'-methanesulfonamido-6'-phenyl-2,3,5',6'-tetrahydrospiro[indene-1,4'-[1,3]thiazin]-6-yl}benzamide | null | null | null |
InChI=1S/2C18H15As.C8H7N.Cl.Ir.2H/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-3-5-8(9-2)6-4-7;;;;/h2*1-15H;3-6H,1H3;;;;/q;;;-1;+1;; | ALLQWZIPWKPNQM-UHFFFAOYSA-N | [H-][Ir+3]([H-])([Cl-])([C-]#[N+]C1=CC=C(C)C=C1)([As](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[As](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | C44H39As2ClIrN | null | null | null | null | null | null |
InChI=1S/C62H51N3/c1-44-22-30-51(31-23-44)63(52-32-24-45(2)25-33-52)56-40-57(64(53-34-26-46(3)27-35-53)54-36-28-47(4)29-37-54)42-58(41-56)65(50-18-9-6-10-19-50)55-38-39-60(48-14-7-5-8-15-48)62(43-55)61-21-13-17-49-16-11-12-20-59(49)61/h5-43H,1-4H3 | ALLUVOIITWKPMA-UHFFFAOYSA-N | CC1=CC=C(C=C1)N(C1=CC=C(C)C=C1)C1=CC(=CC(=C1)N(C1=CC=C(C)C=C1)C1=CC=C(C)C=C1)N(C1=CC=CC=C1)C1=CC(C2=CC=CC3=C2C=CC=C3)=C(C=C1)C1=CC=CC=C1 | C62H51N3 | null | null | N1,N1,N3,N3-tetrakis(4-methylphenyl)-N5-[2-(naphthalen-1-yl)-[1,1'-biphenyl]-4-yl]-N5-phenylbenzene-1,3,5-triamine | null | null | null |
InChI=1S/C54H70N10O17/c1-28(2)21-39(50(76)63-42(24-31-27-57-36-8-4-3-7-34(31)36)53(79)62-41(23-30-12-16-33(66)17-13-30)52(78)64-43(54(80)81)26-46(71)72)60-48(74)37(9-5-6-20-55)59-51(77)40(22-29-10-14-32(65)15-11-29)61-49(75)38(18-19-44(67)68)58-47(73)35(56)25-45(69)70/h3-4,7-8,10-17,27-28,35,37-43,57,65-66H,5-6,9,18-26... | ALLYOIBFQZMWGB-LVHVEONVSA-N | CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O | C54H70N10O17 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-carboxybutanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]butanedioic acid | null | null | null |
InChI=1S/C15H9Cl2FO4.K.Li/c16-8-2-4-9(12(18)6-8)7-1-3-10(11(17)5-7)13(14(19)20)15(21)22;;/h1-6,13H,(H,19,20)(H,21,22);; | ALMFRJFOBLJDSQ-UHFFFAOYSA-N | [Li].[K].OC(=O)C(C(O)=O)C1=C(Cl)C=C(C=C1)C1=C(F)C=C(Cl)C=C1 | C15H9Cl2FKLiO4 | null | null | 2-{3,4'-dichloro-2'-fluoro-[1,1'-biphenyl]-4-yl}propanedioic acid lithium potassium | null | null | null |
InChI=1S/C44H32O2S2/c1-47(45)39-27-25-38(36-24-22-30-14-10-12-20-34(30)42(36)32-17-7-4-8-18-32)44-40(48(2)46)28-26-37(43(39)44)35-23-21-29-13-9-11-19-33(29)41(35)31-15-5-3-6-16-31/h3-28H,1-2H3 | ALMIGMCLPUKCPS-UHFFFAOYSA-N | CS(=O)C1=C2C(=CC=C(C2=C(C=C1)C3=C(C4=CC=CC=C4C=C3)C5=CC=CC=C5)S(=O)C)C6=C(C7=CC=CC=C7C=C6)C8=CC=CC=C8 | C44H32O2S2 | CS(=O)C1=C2C(=CC=C(C2=C(C=C1)C3=C(C4=CC=CC=C4C=C3)C5=CC=CC=C5)S(=O)C)C6=C(C7=CC=CC=C7C=C6)C8=CC=CC=C8 | 1,5-bis(methylsulfinyl)-4,8-bis(1-phenylnaphthalen-2-yl)naphthalene | 4,8-dimethanesulfinyl-1'-phenyl-5-(1-phenylnaphthalen-2-yl)-1,2'-binaphthalene | null | null | null |
InChI=1S/C33H39N3/c1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5/h11-24H,6-10H2,1-5H3/p+1 | ALMMLSQBERCMRB-UHFFFAOYSA-O | CC[NH+]=C1C=CC(=C(C2=CC=C(C=C2)N(CC)CC)C3=CC=C(C=C3)N(CC)CC)C4=CC=CC=C14 | C33H40N3 | CC[NH+]=C1C=CC(=C(C2=CC=C(C=C2)N(CC)CC)C3=CC=C(C=C3)N(CC)CC)C4=CC=CC=C14 | [4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium | 4-{[4-(diethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0002375","CHEMONTID:0002393","CHEMONTID:0004557","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003609"],"substituents":["Diphenylmethane","Naphthalene","Tertiary aliphatic/aromatic amine","Dialkyla... | {"de":2,"wo":3,"ep":2,"ca":1,"us":6} | null |
InChI=1S/C8H13ClFN5/c1-3-15(4-2)8-13-6(5(9)10)12-7(11)14-8/h5H,3-4H2,1-2H3,(H2,11,12,13,14) | ALMXHWGYGFFGFR-UHFFFAOYSA-N | CCN(CC)C1=NC(N)=NC(=N1)C(F)Cl | C8H13ClFN5 | CCN(CC)C1=NC(=NC(=N1)N)C(F)Cl | 6-[chloro(fluoro)methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine | 6-[chloro(fluoro)methyl]-N2,N2-diethyl-1,3,5-triazine-2,4-diamine | null | null | null |
InChI=1S/C22H29N7O3S/c1-7-18(16-12-23-32-20(16)14(3)4)24-25-21(33-8-2)31-13-17-15(5)10-9-11-19(17)29-22(30)28(6)26-27-29/h9-12,14H,7-8,13H2,1-6H3 | ALMXXWPECOYXJX-UHFFFAOYSA-N | CCSC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(CC)C1=C(ON=C1)C(C)C | C22H29N7O3S | null | null | 1-(2-{[(ethylsulfanyl)(2-{1-[5-(propan-2-yl)-1,2-oxazol-4-yl]propylidene}hydrazin-1-ylidene)methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C28H28N4O4/c1-4-36-22-9-6-19(7-10-22)28(33)31-21-8-5-18-11-12-32(16-20(18)13-21)27-23-14-25(34-2)26(35-3)15-24(23)29-17-30-27/h5-10,13-15,17H,4,11-12,16H2,1-3H3,(H,31,33) | ALNAZDLTUJSBRO-UHFFFAOYSA-N | CCOC1=CC=C(C=C1)C(=O)NC2=CC3=C(CCN(C3)C4=NC=NC5=CC(=C(C=C54)OC)OC)C=C2 | C28H28N4O4 | CCOC1=CC=C(C=C1)C(=O)NC2=CC3=C(CCN(C3)C4=NC=NC5=CC(=C(C=C54)OC)OC)C=C2 | N-[2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-ethoxybenzamide | N-[2-(6,7-dimethoxyquinazolin-4-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-ethoxybenzamide | {"intermediateNodes":["CHEMONTID:0000485"],"alternativeParents":["CHEMONTID:0002955","CHEMONTID:0000178","CHEMONTID:0004742","CHEMONTID:0003901","CHEMONTID:0000321","CHEMONTID:0000138","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004... | {"jp":2,"wo":3,"ep":2,"ca":1,"us":3} | null |
InChI=1S/C8H16N3O/c1-7(2)5-6(10-9)8(3,4)11(7)12/h5,9H2,1-4H3 | ALNDOOQNENTUGU-UHFFFAOYSA-N | CC1(C)CC(=NN)C(C)(C)N1[O] | C8H16N3O | null | null | (3-hydrazinylidene-2,2,5,5-tetramethylpyrrolidin-1-yl)oxidanyl | null | null | null |
InChI=1S/C24H20BrFN2O2S/c25-22-16-28-11-10-18(22)20(21(15-27)19-8-4-5-9-23(19)26)14-24(29)30-12-13-31-17-6-2-1-3-7-17/h1-11,16,20-21H,12-14H2/t20-,21+/m0/s1 | ALNDSABZJRDZLY-LEWJYISDSA-N | FC1=C(C=CC=C1)[C@@H](C#N)[C@@H](CC(=O)OCCSC1=CC=CC=C1)C1=CC=NC=C1Br | C24H20BrFN2O2S | FC1=C(C=CC=C1)C(C#N)C(CC(=O)OCCSC1=CC=CC=C1)C1=CC=NC=C1Br | null | 2-(phenylsulfanyl)ethyl (3R,4S)-3-(3-bromopyridin-4-yl)-4-cyano-4-(2-fluorophenyl)butanoate | null | null | null |
InChI=1S/C42H77N13O12S/c1-10-22(8)32(55-39(64)31(21(6)7)53-34(59)24(43)17-56)40(65)48-23(9)33(58)49-25(12-11-15-47-42(45)46)35(60)52-28(18-68)37(62)51-27(16-19(2)3)36(61)54-30(20(4)5)38(63)50-26(41(66)67)13-14-29(44)57/h19-28,30-32,56,68H,10-18,43H2,1-9H3,(H2,44,57)(H,48,65)(H,49,58)(H,50,63)(H,51,62)(H,52,60)(H,53,59)... | ALNHCCCIILOCHW-ARXZOCQRSA-N | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)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](CCC(N)=O)C(O)=O | C42H77N13O12S | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylbutanamido]-3-methylpentanamido]propanamido]-5-carbamimidamidopentanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-3-methylbutanamido]-4-carbamoylbutanoic acid | null | null | null |
InChI=1S/C18H26O7/c1-2-4-18(25-14-16-12-23-16)17(3-1)24-13-15-11-21-8-7-19-5-6-20-9-10-22-15/h1-4,15-16H,5-14H2/t15-,16+/m1/s1 | ALNJMBQPBVTDCH-CVEARBPZSA-N | C(OC1=C(OC[C@H]2COCCOCCOCCO2)C=CC=C1)[C@@H]1CO1 | C18H26O7 | C(OC1=C(OCC2COCCOCCOCCO2)C=CC=C1)C1CO1 | null | (2R)-2-[(2-{[(2S)-oxiran-2-yl]methoxy}phenoxy)methyl]-1,4,7,10-tetraoxacyclododecane | null | null | null |
InChI=1S/C31H39N3O7S/c1-4-40-28(37)24-23-25(41-32-24)27(36)34(26(23)35)22-17-20-10-12-31(22,29(20,2)3)18-42(38,39)33-15-13-30(14-16-33)11-9-19-7-5-6-8-21(19)30/h5-8,20,22-23,25H,4,9-18H2,1-3H3/t20-,22+,23-,25+,31-/m1/s1 | ALNLOTIJYYNYFK-ZZQVGUORSA-N | [H][C@@]12CC[C@@](C[S](=O)(=O)N3CCC4(CCC5=CC=CC=C45)CC3)([C@H](C1)N1C(=O)[C@@]3([H])ON=C(C(=O)OCC)[C@@]3([H])C1=O)C2(C)C | C31H39N3O7S | [H]C12CCC(CS(=O)(=O)N3CCC4(CCC5=CC=CC=C45)CC3)(C(C1)N1C(=O)C3([H])ON=C(C(=O)OCC)C3([H])C1=O)C2(C)C | null | ethyl (3aR,6aS)-5-[(1S,2S,4R)-1-[({2,3-dihydrospiro[indene-1,4'-piperidin]-1'-yl}sulfonyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-yl]-4,6-dioxo-3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate | null | null | null |
InChI=1S/C25H21Cl2F3N4OS/c1-24(2,17-4-3-9-31-13-17)22(34-33-12-16-5-7-18(26)11-20(16)27)23-32-14-19(36-23)8-6-15-10-21(15)35-25(28,29)30/h3-5,7,9,11,13-15,21,33H,10,12H2,1-2H3 | ALNMIHTVNAETLQ-UHFFFAOYSA-N | CC(C)(C(=NNCC1=C(Cl)C=C(Cl)C=C1)C1=NC=C(S1)C#CC1CC1OC(F)(F)F)C1=CN=CC=C1 | C25H21Cl2F3N4OS | null | null | 3-(1-{2-[(2,4-dichlorophenyl)methyl]hydrazin-1-ylidene}-2-methyl-1-(5-{2-[2-(trifluoromethoxy)cyclopropyl]ethynyl}-1,3-thiazol-2-yl)propan-2-yl)pyridine | null | null | null |
InChI=1S/C17H17N3O4/c1-17(2,3)19-14-9-6-11-10(23-7-24-11)5-8(9)12-13(18-14)16(22)20(4)15(12)21/h5-6H,7H2,1-4H3,(H,18,19) | ALNOENBYGCDCBV-UHFFFAOYSA-N | CN1C(=O)C2=NC(NC(C)(C)C)=C3C=C4OCOC4=CC3=C2C1=O | C17H17N3O4 | null | null | 8-(tert-butylamino)-4-methyl-12,14-dioxa-4,7-diazatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁵]hexadeca-1,6,8,10,15-pentaene-3,5-dione | null | null | null |
InChI=1S/C19H13F3N4O3S/c20-19(21,22)15-13(8-11-2-1-7-23-16(11)24-15)17(29)25-26-14(28)9-30-18(26)10-3-5-12(27)6-4-10/h1-8,18,27H,9H2,(H,25,29) | ALNQHTKNGGBGBY-UHFFFAOYSA-N | C1C(=O)N(C(S1)C2=CC=C(C=C2)O)NC(=O)C3=C(N=C4C(=C3)C=CC=N4)C(F)(F)F | C19H13F3N4O3S | C1C(=O)N(C(S1)C2=CC=C(C=C2)O)NC(=O)C3=C(N=C4C(=C3)C=CC=N4)C(F)(F)F | N-[2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide | N-[2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide | {"alternativeParents":["CHEMONTID:0001322","CHEMONTID:0004646","CHEMONTID:0002279","CHEMONTID:0000226","CHEMONTID:0004144","CHEMONTID:0001165","CHEMONTID:0003862","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"... | null | null |
InChI=1S/C29H25Cl2N3O2/c1-2-36-29(35)26(18-33)28(34-19-20-9-5-3-6-10-20)16-23(24-15-22(30)13-14-27(24)31)25(17-32)21-11-7-4-8-12-21/h3-15,23,25,34H,2,16,19H2,1H3/b28-26+/t23-,25-/m0/s1 | ALNRKHMSYZSTNE-XDBSIXBFSA-N | CCOC(=O)C(\C#N)=C(/C[C@H]([C@@H](C#N)C1=CC=CC=C1)C1=C(Cl)C=CC(Cl)=C1)NCC1=CC=CC=C1 | C29H25Cl2N3O2 | null | null | ethyl (2E,5R,6R)-3-(benzylamino)-2,6-dicyano-5-(2,5-dichlorophenyl)-6-phenylhex-2-enoate | null | null | null |
InChI=1S/C21H21ClN4OS/c1-27-16-10-8-15(9-11-16)26-20(14-6-7-14)24-25-21(26)28-19(13-4-5-13)18-17(22)3-2-12-23-18/h2-3,8-14,19H,4-7H2,1H3 | ALNUSYRRJJHGKV-UHFFFAOYSA-N | COC1=CC=C(C=C1)N1C(SC(C2CC2)C2=C(Cl)C=CC=N2)=NN=C1C1CC1 | C21H21ClN4OS | null | null | 3-chloro-2-[cyclopropyl({[5-cyclopropyl-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl})methyl]pyridine | null | null | null |
InChI=1S/C30H34N10OS/c1-18(2)38(19(3)4)16-25-32-13-14-37(25)22-9-11-23(12-10-22)39-17-33-26-20(5)36-40(27(26)29(39)41)24-8-6-7-21(15-24)28-34-35-30(31)42-28/h6-15,18-19,33H,16-17H2,1-5H3,(H2,31,35) | ALNVKTNGDASGOT-UHFFFAOYSA-N | CC(C)N(CC1=NC=CN1C1=CC=C(C=C1)N1CNC2=C(N(N=C2C)C2=CC(=CC=C2)C2=NN=C(N)S2)C1=O)C(C)C | C30H34N10OS | null | null | 1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-6-[4-(2-{[bis(propan-2-yl)amino]methyl}-1H-imidazol-1-yl)phenyl]-3-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one | null | null | null |
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