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/C8H13ClO2S/c1-8(2,3)12-6(5-9)7(10)11-4/h5H,1-4H3 | BJOYYZOPNQNSBS-UHFFFAOYSA-N | COC(=O)C(SC(C)(C)C)=CCl | C8H13ClO2S | null | null | methyl 2-(tert-butylsulfanyl)-3-chloroprop-2-enoate | null | null | null |
InChI=1S/C18H18O/c1-3-15-6-4-5-7-16(15)10-11-18(19-2)13-14-8-9-17(18)12-14/h1,4-7,14,17H,8-9,12-13H2,2H3/t14-,17+,18+/m1/s1 | BJPCHLOPXJQWOW-SZDJJSMUSA-N | [H][C@@]12CC[C@@]([H])(C1)[C@](C2)(OC)C#CC1=C(C=CC=C1)C#C | C18H18O | null | null | (1S,2S,4R)-2-[2-(2-ethynylphenyl)ethynyl]-2-methoxybicyclo[2.2.1]heptane | null | null | null |
InChI=1S/C22H22N2/c1-3-24(21-17-11-10-12-18(21)2)22(19-13-6-4-7-14-19)23-20-15-8-5-9-16-20/h4-17H,3H2,1-2H3 | BJPFRHCBSLSDIM-UHFFFAOYSA-N | CCN(C(=NC1=CC=CC=C1)C1=CC=CC=C1)C1=C(C)C=CC=C1 | C22H22N2 | null | null | N-ethyl-N-(2-methylphenyl)-N'-phenylbenzenecarboximidamide | null | null | null |
InChI=1S/C27H39NO3/c1-21-25(28-22(2)26(23-17-18-23)27(21)31-20-29-3)16-12-7-5-4-6-8-13-19-30-24-14-10-9-11-15-24/h9-11,14-15,23H,4-8,12-13,16-20H2,1-3H3 | BJPHEFIMQWYDGQ-UHFFFAOYSA-N | COCOC1=C(C)C(CCCCCCCCCOC2=CC=CC=C2)=NC(C)=C1C1CC1 | C27H39NO3 | null | null | 3-cyclopropyl-4-(methoxymethoxy)-2,5-dimethyl-6-(9-phenoxynonyl)pyridine | null | null | null |
InChI=1S/C22H30Cl2F2N2O/c1-7-10-28(6)13-27-18-12-17(20(25)26)19(11-16(18)8-2)29-15(5)21(9-3)14(4)22(21,23)24/h7,11-15,20H,1,8-10H2,2-6H3 | BJPIBAIZBWBMEL-UHFFFAOYSA-N | CCC1=CC(OC(C)C2(CC)C(C)C2(Cl)Cl)=C(C=C1N=CN(C)CC=C)C(F)F | C22H30Cl2F2N2O | null | null | N'-{4-[1-(2,2-dichloro-1-ethyl-3-methylcyclopropyl)ethoxy]-5-(difluoromethyl)-2-ethylphenyl}-N-methyl-N-(prop-2-en-1-yl)methanimidamide | null | null | null |
InChI=1S/C23H24ClF2N5O2/c1-14-10-21(31(29-14)20-5-3-4-17(24)16(20)13-27-2)23(32)28-22-18(25)11-15(12-19(22)26)30-6-8-33-9-7-30/h3-5,10-12,27H,6-9,13H2,1-2H3,(H,28,32) | BJPQAZBUCVWSCD-UHFFFAOYSA-N | CNCC1=C(C=CC=C1Cl)N1N=C(C)C=C1C(=O)NC1=C(F)C=C(C=C1F)N1CCOCC1 | C23H24ClF2N5O2 | null | null | 1-{3-chloro-2-[(methylamino)methyl]phenyl}-N-[2,6-difluoro-4-(morpholin-4-yl)phenyl]-3-methyl-1H-pyrazole-5-carboxamide | null | null | null |
InChI=1S/C17H18ClN3O3S/c1-24-11-4-2-10(3-5-11)20-21-17(23)14-12(6-8-19-16(14)22)13-7-9-25-15(13)18/h2-5,7,9,12,14,20H,6,8H2,1H3,(H,19,22)(H,21,23) | BJPUKLCSJCJWGF-UHFFFAOYSA-N | COC1=CC=C(NNC(=O)C2C(CCNC2=O)C2=C(Cl)SC=C2)C=C1 | C17H18ClN3O3S | null | null | 4-(2-chlorothiophen-3-yl)-N'-(4-methoxyphenyl)-2-oxopiperidine-3-carbohydrazide | null | null | null |
InChI=1S/C22H30N4O13P2.2Na/c1-21(2)35-14-10-5-11(15(14)36-21)25-9-24-18-13(19(25)27)23-8-26(18)20-17-16(37-22(3,4)38-17)12(34-20)7-33-41(30,31)39-40(28,29)32-6-10;;/h8-12,14-17,20H,5-7H2,1-4H3,(H,28,29)(H,30,31);;/t10-,11-,12-,14-,15+,16-,17-,20-;;/m1../s1 | BJQCITXCBKEORR-AWRBYQLZSA-N | [Na].[Na].[H][C@@]12C[C@@]([H])(N3C=NC4=C(N=CN4[C@]4([H])O[C@]([H])(CO[P](O)(=O)O[P](O)(=O)OC1)[C@@]1([H])OC(C)(C)O[C@@]41[H])C3=O)[C@]1([H])OC(C)(C)O[C@]21[H] | C22H30N4Na2O13P2 | [Na].[Na].[H]C12CC([H])(N3C=NC4=C(N=CN4C4([H])OC([H])(COP(O)(=O)OP(O)(=O)OC1)C1([H])OC(C)(C)OC41[H])C3=O)C1([H])OC(C)(C)OC21[H] | null | (1R,10R,11R,15R,16R,24R,25R,29S)-19,21-dihydroxy-13,13,27,27-tetramethyl-12,14,18,20,22,26,28,31-octaoxa-2,4,7,9-tetraaza-19λ⁵,21λ⁵-diphosphaheptacyclo[22.5.1.1²,⁶.1¹⁰,¹⁶.0⁵,⁹.0¹¹,¹⁵.0²⁵,²⁹]dotriaconta-3,5,7-triene-19,21,32-trione disodium | null | null | null |
InChI=1S/C31H28F3N5O2/c1-17(2)22-6-3-7-24-27(22)29-35-15-25-28(37-29)23(38-41-25)14-19-8-9-20(13-18(19)5-4-12-40-24)30-36-26(31(32,33)34)16-39(30)21-10-11-21/h3,6-9,13,15-17,21H,4-5,10-12,14H2,1-2H3 | BJQGTFFHLUHQMU-UHFFFAOYSA-N | CC(C)C1=C2C(OCCCC3=CC(=CC=C3CC3=NOC4=CN=C2N=C34)C2=NC(=CN2C2CC2)C(F)(F)F)=CC=C1 | C31H28F3N5O2 | null | null | 14-[1-cyclopropyl-4-(trifluoromethyl)-1H-imidazol-2-yl]-3-(propan-2-yl)-8,21-dioxa-20,24,25-triazapentacyclo[17.5.2.0²,⁷.0¹²,¹⁷.0²²,²⁶]hexacosa-1(24),2,4,6,12,14,16,19,22,25-decaene | null | null | null |
InChI=1S/C23H24N6O2S4/c1-14-9-8-11-17(29-23(30)28(2)26-27-29)16(14)13-35-22(34-5)25-24-21(33-4)19-20(32-3)15-10-6-7-12-18(15)31-19/h6-12H,13H2,1-5H3 | BJQHCLZWYRUDOO-UHFFFAOYSA-N | CSC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(SC)C1=C(SC)C2=CC=CC=C2O1 | C23H24N6O2S4 | null | null | 1-methyl-4-[3-methyl-2-({[(methylsulfanyl)({2-[(methylsulfanyl)[3-(methylsulfanyl)-1-benzofuran-2-yl]methylidene]hydrazin-1-ylidene})methyl]sulfanyl}methyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C41H61N5O6Si3/c1-26(2)54(27(3)4)48-23-34-36(51-55(52-54,28(5)6)29(7)8)37(40(49-34)46-25-45-35-38(42)43-24-44-39(35)46)47-20-14-15-30-16-17-31-18-19-33(22-32(31)21-30)50-53(12,13)41(9,10)11/h16-19,21-22,24-29,34,36-37,40H,20,23H2,1-13H3,(H2,42,43,44)/t34-,36-,37-,40-/m1/s1 | BJQIYJAZQKFZMK-KPASRLDTSA-N | [H][C@@]12CO[Si](O[Si](O[C@@]1([H])[C@@H](OCC#CC1=CC3=C(C=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C1)[C@@H](O2)N1C=NC2=C(N)N=CN=C12)(C(C)C)C(C)C)(C(C)C)C(C)C | C41H61N5O6Si3 | [H]C12CO[Si](O[Si](OC1([H])C(OCC#CC1=CC3=C(C=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C1)C(O2)N1C=NC2=C(N)N=CN=C12)(C(C)C)C(C)C)(C(C)C)C(C)C | null | 9-[(6aR,8R,9R,9aR)-9-[(3-{7-[(tert-butyldimethylsilyl)oxy]naphthalen-2-yl}prop-2-yn-1-yl)oxy]-2,2,4,4-tetrakis(propan-2-yl)-hexahydro-2H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-9H-purin-6-amine | null | null | null |
InChI=1S/C33H31N11O3/c34-29(45)27-26-28(44(41-27)24-12-3-7-19(14-24)30-39-40-32(35)47-30)31(46)43(18-38-26)33-36-15-21(16-37-33)25-13-2-1-6-20(25)17-42(22-8-4-9-22)23-10-5-11-23/h1-3,6-7,12-16,18,22-23H,4-5,8-11,17H2,(H2,34,45)(H2,35,40) | BJQNJISCCNVDOR-UHFFFAOYSA-N | NC(=O)C1=NN(C2=C1N=CN(C2=O)C1=NC=C(C=N1)C1=C(CN(C2CCC2)C2CCC2)C=CC=C1)C1=CC(=CC=C1)C1=NN=C(N)O1 | C33H31N11O3 | null | null | 1-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-6-(5-{2-[(dicyclobutylamino)methyl]phenyl}pyrimidin-2-yl)-7-oxo-1H,6H,7H-pyrazolo[4,3-d]pyrimidine-3-carboxamide | null | null | null |
InChI=1S/C34H43NO6SSi/c1-7-26-21-29(36)31(40-26)22-28(32(37)35-25(23-39-33(35)38)20-24-14-10-8-11-15-24)30(41-43(5,6)34(2,3)4)18-19-42-27-16-12-9-13-17-27/h8-19,21,25,28,30-31H,7,20,22-23H2,1-6H3/b19-18+/t25-,28+,30+,31?/m0/s1 | BJQNUAZAXYFBDB-GVBLLTDISA-N | CCC1=CC(=O)C(C[C@H]([C@H](O[Si](C)(C)C(C)(C)C)\C=C\SC2=CC=CC=C2)C(=O)N2[C@@H](CC3=CC=CC=C3)COC2=O)O1 | C34H43NO6SSi | CCC1=CC(=O)C(CC(C(O[Si](C)(C)C(C)(C)C)C=CSC2=CC=CC=C2)C(=O)N2C(CC3=CC=CC=C3)COC2=O)O1 | null | (4S)-4-benzyl-3-[(2R,3S,4E)-3-[(tert-butyldimethylsilyl)oxy]-2-[(5-ethyl-3-oxo-2,3-dihydrofuran-2-yl)methyl]-5-(phenylsulfanyl)pent-4-enoyl]-1,3-oxazolidin-2-one | null | null | null |
InChI=1S/C26H26F4N6O5S/c1-33(22(40)17-18(38)25(2-3-25)23(41)26(4-5-26)19(17)39)15-12-42-24(31-15)35-8-6-34(7-9-35)16(37)11-36-14(21(29)30)10-13(32-36)20(27)28/h10,12,20-21,38H,2-9,11H2,1H3 | BJQOZEMGIWVWCY-UHFFFAOYSA-N | CN(C(=O)C1=C(O)C2(CC2)C(=O)C2(CC2)C1=O)C1=CSC(=N1)N1CCN(CC1)C(=O)CN1N=C(C=C1C(F)F)C(F)F | C26H26F4N6O5S | null | null | N-[2-(4-{2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}piperazin-1-yl)-1,3-thiazol-4-yl]-8-hydroxy-N-methyl-4,10-dioxodispiro[2.1.2⁵.3³]dec-8-ene-9-carboxamide | null | null | null |
InChI=1S/C17H16N4O2/c22-17(15-2-1-5-23-15)21-16-7-13-6-11(14-9-19-20-10-14)3-4-12(13)8-18-16/h3-4,6-10,15H,1-2,5H2,(H,19,20)(H,18,21,22)/t15-/m1/s1 | BJQUIDGFTVEPQU-OAHLLOKOSA-N | C1C[C@@H](OC1)C(=O)NC2=NC=C3C=CC(=CC3=C2)C4=CNN=C4 | C17H16N4O2 | C1CC(OC1)C(=O)NC2=NC=C3C=CC(=CC3=C2)C4=CNN=C4 | (2R)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]oxolane-2-carboxamide | (2R)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]oxolane-2-carboxamide | null | null | null |
InChI=1S/C9H10BrN5O3.ClH/c1-5(13-14-9(11)12)7(10)4-6-2-3-8(18-6)15(16)17;/h2-4H,1H3,(H4,11,12,14);1H | BJQVCSAEWDUKNW-UHFFFAOYSA-N | Cl.CC(=NNC(N)=N)C(Br)=CC1=CC=C(O1)[N](=O)=O | C9H11BrClN5O3 | null | null | N-{[3-bromo-4-(5-nitrofuran-2-yl)but-3-en-2-ylidene]amino}guanidine hydrochloride | null | null | null |
InChI=1S/C41H54O5/c1-5-9-11-32(7-3)30-45-40-28-38(29-43)41(46-31-33(8-4)12-10-6-2)27-37(40)22-19-35-16-13-34(14-17-35)15-18-36-20-23-39(24-21-36)44-26-25-42/h13-24,27-29,32-33,42H,5-12,25-26,30-31H2,1-4H3/b18-15+,22-19+ | BJQZGLRDCFVMLX-RLZVDVMKSA-N | CCCCC(CC)COC1=CC(\C=C\C2=CC=C(\C=C\C3=CC=C(OCCO)C=C3)C=C2)=C(OCC(CC)CCCC)C=C1C=O | C41H54O5 | null | null | 2,5-bis[(2-ethylhexyl)oxy]-4-[(E)-2-{4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]ethenyl]phenyl}ethenyl]benzaldehyde | null | null | null |
InChI=1S/C22H18N2O2S2/c1-23(2)21(25)17-13-9-5-7-11-12-8-6-10-14-16(12)20(19(27-17)15(11)13)28-18(14)22(26)24(3)4/h5-10H,1-4H3 | BJRDWTFOUXDTEI-UHFFFAOYSA-N | CN(C)C(=O)C1=C2C=CC=C3C2=C(S1)C1=C2C(C=CC=C32)=C(S1)C(=O)N(C)C | C22H18N2O2S2 | null | null | N4,N4,N15,N15-tetramethyl-3,16-dithiapentacyclo[8.6.1.1²,⁵.0¹⁴,¹⁷.0⁹,¹⁸]octadeca-1(17),2(18),4,6,8,10,12,14-octaene-4,15-dicarboxamide | null | null | null |
InChI=1S/C16H15Cl3N4O/c1-2-3-4-13-20-14(16(19)21-13)12-7-11(22-23-12)9-5-8(17)6-10(18)15(9)24/h5-7,24H,2-4H2,1H3,(H,20,21)(H,22,23) | BJRFUZRHBJXGHA-UHFFFAOYSA-N | CCCCC1=NC(Cl)=C(N1)C1=CC(=NN1)C1=C(O)C(Cl)=CC(Cl)=C1 | C16H15Cl3N4O | null | null | 2-[5-(2-butyl-4-chloro-1H-imidazol-5-yl)-1H-pyrazol-3-yl]-4,6-dichlorophenol | null | null | null |
InChI=1S/C56H37N5/c1-5-17-39(18-6-1)56-58-55-51(61(56)42-23-11-4-12-24-42)36-35-48-53(55)47-26-13-15-27-49(47)57-54(48)38-29-31-43(32-30-38)59(40-19-7-2-8-20-40)44-33-34-46-45-25-14-16-28-50(45)60(52(46)37-44)41-21-9-3-10-22-41/h1-37H | BJRFYWKIQVEYML-UHFFFAOYSA-N | C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=NC2=CC=CC=C2C2=C3N=C(N(C3=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=CC=C1 | C56H37N5 | null | null | N-(4-{2,3-diphenyl-3H-imidazo[4,5-k]phenanthridin-6-yl}phenyl)-N,9-diphenyl-9H-carbazol-2-amine | null | null | null |
InChI=1S/C6H7N.C2H6OS.4Cl.Pt/c1-6-4-2-3-5-7-6;1-4(2)3;;;;;/h2-5H,1H3;1-2H3;;;;;/q;;4*-1;+4 | BJRHGMQZAVQLRL-UHFFFAOYSA-N | CC1=CC=CC=[N]1[Pt+4]([Cl-])([Cl-])([Cl-])([Cl-])[S](C)(C)=O | C8H13Cl4NOPtS | null | null | null | null | null | null |
InChI=1S/C55H32N4O/c1-2-13-34(14-3-1)53-56-54(43-22-10-19-33-12-8-9-20-40(33)43)58-55(57-53)44-23-11-21-42-41(44)26-27-50-52(42)45-25-24-39(32-51(45)60-50)59-48-30-37-17-6-4-15-35(37)28-46(48)47-29-36-16-5-7-18-38(36)31-49(47)59/h1-32H | BJRIKWHCTVALGF-UHFFFAOYSA-N | O1C2=CC(=CC=C2C2=C1C=CC1=C(C=CC=C21)C1=NC(=NC(=N1)C1=CC=CC2=C1C=CC=C2)C1=CC=CC=C1)N1C2=CC3=CC=CC=C3C=C2C2=CC3=CC=CC=C3C=C12 | C55H32N4O | null | null | 12-{6-[4-(naphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl}-12-azapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene | null | null | null |
InChI=1S/62C.N2/c;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1-2 | BJRJBWZAEMPOCK-UHFFFAOYSA-N | [C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].N#N | C62N2 | null | null | dohexacontakis(carbon); dinitrogen | null | null | null |
InChI=1S/C16H17NO/c1-11-10-14(12-6-3-2-4-7-12)17-13-8-5-9-15(18)16(11)13/h2-4,6-7,10,15,18H,5,8-9H2,1H3 | BJRMQAZHXRIGHH-UHFFFAOYSA-N | CC1=C2C(O)CCCC2=NC(=C1)C1=CC=CC=C1 | C16H17NO | null | null | 4-methyl-2-phenyl-5,6,7,8-tetrahydroquinolin-5-ol | null | null | null |
InChI=1S/C9H12N2S2/c1-7-2-4-8(5-3-7)6-13-9(12)11-10/h2-5H,6,10H2,1H3,(H,11,12) | BJRNDVHTRHTCJL-UHFFFAOYSA-N | CC1=CC=C(CSC(=S)NN)C=C1 | C9H12N2S2 | null | null | [({[(4-methylphenyl)methyl]sulfanyl}methanethioyl)amino]amine | null | null | null |
InChI=1S/C25H28ClN5O4S/c1-31-8-7-18-21(12-31)36-24(30-18)23(33)29-19-10-13(25(34)35-2)3-5-17(19)28-22(32)20-11-14-9-15(26)4-6-16(14)27-20/h4,6,9,11,13,17,19,27H,3,5,7-8,10,12H2,1-2H3,(H,28,32)(H,29,33)/t13-,17-,19+/m0/s1 | BJRSZOGSFZBOCW-SOVGHPHASA-N | COC(=O)[C@H]1CC[C@H](NC(=O)C2=CC3=CC(Cl)=CC=C3N2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1 | C25H28ClN5O4S | null | null | methyl (1S,3R,4S)-4-(5-chloro-1H-indole-2-amido)-3-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexane-1-carboxylate | null | null | null |
InChI=1S/C22H21F4NO3/c1-3-27(4-2)21(28)30-20(14-9-5-7-11-16(14)23)19-15-10-6-8-12-17(15)29-18(19)13-22(24,25)26/h5-12,18H,3-4,13H2,1-2H3 | BJRUPBMHQUXIJB-UHFFFAOYSA-N | CCN(CC)C(=O)OC(=C1C(CC(F)(F)F)OC2=CC=CC=C12)C1=C(F)C=CC=C1 | C22H21F4NO3 | null | null | (2-fluorophenyl)[2-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzofuran-3-ylidene]methyl N,N-diethylcarbamate | null | null | null |
InChI=1S/C20H16Cl2FN7O5/c1-3-34-16-6-4-5-14(29-20(31)27(2)25-26-29)11(16)10-35-17-8-12(21)15(7-13(17)22)28-18(23)9-24-19(28)30(32)33/h4-9H,3,10H2,1-2H3 | BJRWXWZFMSVXTB-UHFFFAOYSA-N | CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(N2C(F)=CN=C2[N](=O)=O)C(Cl)=C1 | C20H16Cl2FN7O5 | null | null | 1-(2-{[2,5-dichloro-4-(5-fluoro-2-nitro-1H-imidazol-1-yl)phenoxy]methyl}-3-ethoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C26H28FN5O4S/c1-6-35-21-10-8-9-20(32-26(33)31(4)29-30-32)18(21)15-37-24-14-19(27)17(13-23(24)34-5)25-22(36-7-2)12-11-16(3)28-25/h8-14H,6-7,15H2,1-5H3 | BJSFYINZUMICLG-UHFFFAOYSA-N | CCOC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=C(OC)C=C(C(F)=C1)C1=C(OCC)C=CC(C)=N1 | C26H28FN5O4S | null | null | 1-[3-ethoxy-2-({[4-(3-ethoxy-6-methylpyridin-2-yl)-5-fluoro-2-methoxyphenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C20H24N6O/c27-20(24-11-13-1-2-13)25-14-5-9-26(10-6-14)17-4-8-21-16-12-23-19-15(18(16)17)3-7-22-19/h3-4,7-8,12-14H,1-2,5-6,9-11H2,(H,22,23)(H2,24,25,27) | BJSGXWFZCCWNBR-UHFFFAOYSA-N | O=C(NCC1CC1)NC1CCN(CC1)C1=CC=NC2=CNC3=NC=CC3=C12 | C20H24N6O | C1CC1CNC(=O)NC2CCN(CC2)C3=C4C5=C(NC=C5)N=CC4=NC=C3 | 1-(cyclopropylmethyl)-3-[1-(3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-4-yl]urea | 3-(cyclopropylmethyl)-1-(1-{4H-pyrrolo[3,2-f]1,7-naphthyridin-9-yl}piperidin-4-yl)urea | null | {"ca":1,"ep":1,"jp":1,"us":2,"wo":1} | null |
InChI=1S/C24H23NO6/c1-4-31-23(28)24-17-13-9-8-12-16(17)20(25(24)14-15-10-6-5-7-11-15)18(21(26)29-2)19(24)22(27)30-3/h5-13,20H,4,14H2,1-3H3 | BJSLYBKTUULOHJ-UHFFFAOYSA-N | CCOC(=O)C12N(CC3=CC=CC=C3)C(C3=CC=CC=C13)C(C(=O)OC)=C2C(=O)OC | C24H23NO6 | null | null | 1-ethyl 9,10-dimethyl 11-benzyl-11-azatricyclo[6.2.1.0²,⁷]undeca-2,4,6,9-tetraene-1,9,10-tricarboxylate | null | null | null |
InChI=1S/C12H26N.ClH/c1-5-7-9-10-12-13(3,4)11-8-6-2;/h5H,1,6-12H2,2-4H3;1H/q+1;/p-1 | BJSMRHMWUSZHEE-UHFFFAOYSA-M | [Cl-].CCCC[N+](C)(C)CCCCC=C | C12H26ClN | null | null | butyl(hex-5-en-1-yl)dimethylazanium chloride | null | null | null |
InChI=1S/C30H33N5O6S2/c1-19(2)15-35(43(38,39)22-9-11-23-27(14-22)41-18-32-23)16-26(36)25(12-20-6-4-3-5-7-20)34-30(37)40-17-21-8-10-24-28(13-21)42-29(31)33-24/h3-11,13-14,18-19,25-26,36H,12,15-17H2,1-2H3,(H2,31,33)(H,34,37)/t25-,26+/m0/s1 | BJSSJTBNRZKUQQ-IZZNHLLZSA-N | CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=C2N=C(N)SC2=C1)[S](=O)(=O)C1=CC=C2N=COC2=C1 | C30H33N5O6S2 | CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=C2N=C(N)SC2=C1)S(=O)(=O)C1=CC=C2N=COC2=C1 | null | (2-amino-1,3-benzothiazol-6-yl)methyl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)1,3-benzoxazole-6-sulfonamido]-1-phenylbutan-2-yl]carbamate | null | null | null |
InChI=1S/C26H27NO5/c1-3-30-25(28)7-5-4-6-14-31-22-11-10-18-15-20(9-8-19(18)16-22)26-27-23-13-12-21(29-2)17-24(23)32-26/h8-13,15-17H,3-7,14H2,1-2H3 | BJSSUZYYRXPMNI-UHFFFAOYSA-N | CCOC(=O)CCCCCOC1=CC2=C(C=C1)C=C(C=C2)C1=NC2=CC=C(OC)C=C2O1 | C26H27NO5 | CCOC(=O)CCCCCOC1=CC2=C(C=C1)C=C(C=C2)C3=NC4=C(O3)C=C(C=C4)OC | ethyl 6-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate | ethyl 6-{[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxy}hexanoate | {"alternativeparents":["CHEMONTID:0000302","CHEMONTID:0000138","CHEMONTID:0000324","CHEMONTID:0000128","CHEMONTID:0000083","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183... | {"jp":3} | null |
InChI=1S/C20H14F4N2O2S2/c21-17-12-26-11-16(13-2-1-8-25-10-13)18(17)19(7-9-29-19)14-3-5-15(6-4-14)30(27,28)20(22,23)24/h1-6,8,10-12H,7,9H2 | BJSUHAQRCBHIRJ-UHFFFAOYSA-N | FC1=C(C(=CN=C1)C1=CN=CC=C1)C1(CCS1)C1=CC=C(C=C1)[S](=O)(=O)C(F)(F)F | C20H14F4N2O2S2 | null | null | 5-fluoro-4-[2-(4-trifluoromethanesulfonylphenyl)thietan-2-yl]-3,3'-bipyridine | null | null | null |
InChI=1S/C29H37N3O8S/c1-6-39-22(19-10-8-9-11-21(19)37-5)17-31-24(33)18-32(29(3,4)28(36)30-12-14-38-15-13-30)25(34)20-16-23(41-26(20)31)27(35)40-7-2/h8-11,16,22H,6-7,12-15,17-18H2,1-5H3 | BJSWBLDTECPAEE-UHFFFAOYSA-N | CCOC(CN1C2=C(C=C(S2)C(=O)OCC)C(=O)N(CC1=O)C(C)(C)C(=O)N1CCOCC1)C1=C(OC)C=CC=C1 | C29H37N3O8S | null | null | ethyl 1-[2-ethoxy-2-(2-methoxyphenyl)ethyl]-4-[2-methyl-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2,5-dioxo-1H,2H,3H,4H,5H-thieno[2,3-e][1,4]diazepine-7-carboxylate | null | null | null |
InChI=1S/C35H38N8O/c1-2-9-28(10-3-1)43(29-14-12-27(13-15-29)31-11-4-24-44-31)30-25-32(41-22-7-20-39-18-5-16-36-34(39)41)38-33(26-30)42-23-8-21-40-19-6-17-37-35(40)42/h1-4,9-15,24-26H,5-8,16-23H2 | BJTBQKOGJROJRZ-UHFFFAOYSA-N | C1CN=C2N(C1)CCCN2C1=CC(=CC(=N1)N1CCCN2CCCN=C12)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CO1 | C35H38N8O | null | null | 2-{1H,2H,3H,4H,6H,7H,8H-[1,3]diazino[1,2-a]pyrimidin-1-yl}-N-[4-(furan-2-yl)phenyl]-N-phenyl-6-{1H,2H,3H,4H,6H,7H,8H-pyrimido[1,2-a][1,3]diazin-1-yl}pyridin-4-amine | null | null | null |
InChI=1S/C16H21N3OS/c1-10-9-11(2)18-15-12(10)13(17)14(21-15)16(20)19-7-5-3-4-6-8-19/h9H,3-8,17H2,1-2H3 | BJTGHQFTBBJEHC-UHFFFAOYSA-N | CC1=CC(=NC2=C1C(=C(S2)C(=O)N3CCCCCC3)N)C | C16H21N3OS | CC1=CC(=NC2=C1C(=C(S2)C(=O)N3CCCCCC3)N)C | (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-(azepan-1-yl)methanone | 2-(azepane-1-carbonyl)-4,6-dimethylthieno[2,3-b]pyridin-3-amine | {"alternativeParents":["CHEMONTID:0002018","CHEMONTID:0004817","CHEMONTID:0004152","CHEMONTID:0000307","CHEMONTID:0001936","CHEMONTID:0003890","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:000415... | null | null |
InChI=1S/C15H19N3O/c1-3-4-10-16-14-11-12(2)18(15(19)17-14)13-8-6-5-7-9-13/h5-9,11H,3-4,10H2,1-2H3,(H,16,17,19) | BJTGMGZMPORHLJ-UHFFFAOYSA-N | CCCCNC1=NC(=O)N(C(=C1)C)C2=CC=CC=C2 | C15H19N3O | CCCCNC1=NC(=O)N(C(=C1)C)C2=CC=CC=C2 | 4-(butylamino)-6-methyl-1-phenylpyrimidin-2-one | 4-(butylamino)-6-methyl-1-phenyl-1,2-dihydropyrimidin-2-one | {"alternativeParents":["CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0002202","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"CHEMONTID:0000291","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul... | null | null |
InChI=1S/C25H25F3N4O5/c1-32-11-10-29-21(32)22(33)31-24(9-12-36-15-24)23(34)30-14-16-3-5-17(6-4-16)37-20-8-7-18(35-2)13-19(20)25(26,27)28/h3-8,10-11,13H,9,12,14-15H2,1-2H3,(H,30,34)(H,31,33) | BJTHYVRCJIXVMR-UHFFFAOYSA-N | CN1C=CN=C1C(=O)NC2(CCOC2)C(=O)NCC3=CC=C(C=C3)OC4=C(C=C(C=C4)OC)C(F)(F)F | C25H25F3N4O5 | CN1C=CN=C1C(=O)NC2(CCOC2)C(=O)NCC3=CC=C(C=C3)OC4=C(C=C(C=C4)OC)C(F)(F)F | N-[3-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxolan-3-yl]-1-methylimidazole-2-carboxamide | N-{3-[({4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl}methyl)carbamoyl]oxolan-3-yl}-1-methyl-1H-imidazole-2-carboxamide | {"alternativeParents":["CHEMONTID:0001189","CHEMONTID:0002463","CHEMONTID:0004551","CHEMONTID:0004742","CHEMONTID:0004817","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0002311","CHEMONTID:0001967","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:000116... | {"wo":1} | null |
InChI=1S/C22H23N5O9/c1-24(21(29)35-13-15-2-6-17(7-3-15)26(31)32)23-11-19-10-20(28)12-25(19)22(30)36-14-16-4-8-18(9-5-16)27(33)34/h2-9,11,19-20,28H,10,12-14H2,1H3/t19-,20+/m0/s1 | BJTJYDIPWYQCCC-VQTJNVASSA-N | CN(C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-])N=C[C@@H]2C[C@H](CN2C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])O | C22H23N5O9 | CN(C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-])N=CC2CC(CN2C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])O | (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[[methyl-[(4-nitrophenyl)methoxycarbonyl]hydrazinylidene]methyl]pyrrolidine-1-carboxylate | (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-({[methyl({[(4-nitrophenyl)methoxy]carbonyl})amino]imino}methyl)pyrrolidine-1-carboxylate | null | null | null |
InChI=1S/C17H10F3N5O/c18-5-12-1-2-14(26-17-23-8-11(9-24-17)16(19)20)15(25-12)13-3-4-22-7-10(13)6-21/h1-4,7-9,16H,5H2 | BJTKGLDIZWHDCX-UHFFFAOYSA-N | FCC1=NC(=C(OC2=NC=C(C=N2)C(F)F)C=C1)C1=CC=NC=C1C#N | C17H10F3N5O | null | null | 3-{[5-(difluoromethyl)pyrimidin-2-yl]oxy}-6-(fluoromethyl)-[2,4'-bipyridine]-3'-carbonitrile | null | null | null |
InChI=1S/C20H15BClFN4O2S/c1-27(10-16-9-25-20(23)30-16)26-19(12-2-4-15(22)5-3-12)17-7-18-14(6-13(17)8-24)11-29-21(18)28/h2-7,9,28H,10-11H2,1H3 | BJTLDABKOVKZDN-UHFFFAOYSA-N | CN(CC1=CN=C(F)S1)N=C(C1=CC=C(Cl)C=C1)C1=C(C=C2COB(O)C2=C1)C#N | C20H15BClFN4O2S | null | null | 6-[(4-chlorophenyl)({2-[(2-fluoro-1,3-thiazol-5-yl)methyl]-2-methylhydrazin-1-ylidene})methyl]-1-hydroxy-1,3-dihydro-2,1-benzoxaborole-5-carbonitrile | null | null | null |
InChI=1S/C35H48I2N8O8/c1-17(2)28(34(52)40-15-26(39)46)45-35(53)29(18(3)4)44-27(47)16-41-33(51)25(14-20-9-7-6-8-10-20)43-31(49)19(5)42-32(50)24(38)13-21-11-22(36)30(48)23(37)12-21/h6-12,17-19,24-25,28-29,48H,13-16,38H2,1-5H3,(H2,39,46)(H,40,52)(H,41,51)(H,42,50)(H,43,49)(H,44,47)(H,45,53)/t19-,24+,25+,28+,29+/m1/s1 | BJTMPRVDQGMEKL-IOFIWOTBSA-N | CC(C)[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)CC1=CC(I)=C(O)C(I)=C1)C(=O)N[C@@H](C(C)C)C(=O)NCC(N)=O | C35H48I2N8O8 | null | null | (2S)-2-{2-[(2S)-2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanamido]propanamido]-3-phenylpropanamido]acetamido}-N-[(1S)-1-[(carbamoylmethyl)carbamoyl]-2-methylpropyl]-3-methylbutanamide | null | null | null |
InChI=1S/C19H21NO4/c1-5-23-13(3)17-11-15(14-9-7-8-10-18(14)22-4)16(12-20-17)19(21)24-6-2/h7-12H,3,5-6H2,1-2,4H3 | BJTMRRCCTOHHIW-UHFFFAOYSA-N | CCOC(=C)C1=NC=C(C(=C1)C2=CC=CC=C2OC)C(=O)OCC | C19H21NO4 | CCOC(=C)C1=NC=C(C(=C1)C2=CC=CC=C2OC)C(=O)OCC | ethyl 6-(1-ethoxyethenyl)-4-(2-methoxyphenyl)pyridine-3-carboxylate | ethyl 6-(1-ethoxyethenyl)-4-(2-methoxyphenyl)pyridine-3-carboxylate | null | null | null |
InChI=1S/C23H22F2N2O4S/c1-2-32-8-7-27-22(14-5-6-16(24)17(25)10-14)26-11-15(23(27)31)21(30)18-19(28)12-3-4-13(9-12)20(18)29/h5-6,10-13,28H,2-4,7-9H2,1H3 | BJTMZFNFFDLSTG-UHFFFAOYSA-N | CCSCCN1C(=O)C(=CN=C1C1=CC(F)=C(F)C=C1)C(=O)C1=C(O)C2CCC(C2)C1=O | C23H22F2N2O4S | null | null | 2-(3,4-difluorophenyl)-3-[2-(ethylsulfanyl)ethyl]-5-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-3,4-dihydropyrimidin-4-one | null | null | null |
InChI=1S/C19H21Cl2N3O5/c1-18(2)8-13(15(25)22-3)16(28-18)23-17(26)19(27-4)9-14(24-29-19)10-5-11(20)7-12(21)6-10/h5-7H,8-9H2,1-4H3,(H,22,25)(H,23,26) | BJTOXARPLDCYDN-UHFFFAOYSA-N | CNC(=O)C1=C(NC(=O)C2(CC(=NO2)C2=CC(Cl)=CC(Cl)=C2)OC)OC(C)(C)C1 | C19H21Cl2N3O5 | null | null | 3-(3,5-dichlorophenyl)-N-[5,5-dimethyl-3-(methylcarbamoyl)-4,5-dihydrofuran-2-yl]-5-methoxy-4,5-dihydro-1,2-oxazole-5-carboxamide | null | null | null |
InChI=1S/C161H246N40O32S/c1-21-95(17)132(155(227)190-119(78-103-81-169-86-174-103)144(216)187-118(77-102-80-168-85-173-102)145(217)192-121(160(232)233)79-104-82-170-87-175-104)196-147(219)113(71-90(7)8)184-138(210)109(60-68-234-20)180-142(214)115(73-98-41-26-23-27-42-98)177-128(205)83-172-135(207)106(49-36-63-171-161(1... | BJTPBZIBCZLROF-OBMNQJPGSA-N | [H][C@](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@]([H])(NC... | C161H246N40O32S | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-amino-3-methylbutanamido]hexanamido]hexanamido]-4-methylpentanamido]-4-methy... | null | null | null |
InChI=1S/C16H19F2N3OS/c1-5-21(4)9-19-13-8-12(15(17)18)16(20-11(13)3)22-14-7-6-10(2)23-14/h6-9,15H,5H2,1-4H3 | BJTWEFXZCHZJES-UHFFFAOYSA-N | CCN(C)C=NC1=CC(C(F)F)=C(OC2=CC=C(C)S2)N=C1C | C16H19F2N3OS | null | null | N'-[5-(difluoromethyl)-2-methyl-6-[(5-methylthiophen-2-yl)oxy]pyridin-3-yl]-N-ethyl-N-methylmethanimidamide | null | null | null |
InChI=1S/C21H22ClN3O4S/c1-3-30-8-7-29-20(26)10-17(15-5-4-6-16(9-15)25(27)28)18(11-23)19-13-24-12-14(2)21(19)22/h4-6,9,12-13,17-18H,3,7-8,10H2,1-2H3/t17-,18-/m1/s1 | BJTYDGLHGQNADY-YTXKPMTASA-N | CCSCCOC(=O)C[C@@H]([C@@H](C#N)C1=CN=CC(C)=C1Cl)C1=CC(=CC=C1)[N](=O)=O | C21H22ClN3O4S | null | null | 2-(ethylsulfanyl)ethyl (3S,4R)-4-(4-chloro-5-methylpyridin-3-yl)-4-cyano-3-(3-nitrophenyl)butanoate | null | null | null |
InChI=1S/C16H18ClNO3/c1-21-15(20)11-3-5-16(8-14(11)19)4-2-10-12(16)6-9(18)7-13(10)17/h6-7,11H,2-5,8,18H2,1H3 | BJUCMILPNKLMCI-UHFFFAOYSA-N | COC(=O)C1CCC2(CCC3=C(Cl)C=C(N)C=C23)CC1=O | C16H18ClNO3 | null | null | methyl 6'-amino-4'-chloro-5-oxo-2',3'-dihydrospiro[cyclohexane-1,1'-indene]-4-carboxylate | null | null | null |
InChI=1S/C43H74O6Si3/c1-27(2)50(28(3)4,29(5)6)45-26-42-43(47-40-23-36(25-44)19-21-38(40)46-42)37-20-22-39(48-51(30(7)8,31(9)10)32(11)12)41(24-37)49-52(33(13)14,34(15)16)35(17)18/h19-25,27-35,42-43H,26H2,1-18H3/t42-,43-/m0/s1 | BJUFWCNDUKUJFX-MJPWBCPGSA-N | CC(C)[Si](OC[C@@H]1OC2=CC=C(C=O)C=C2O[C@H]1C1=CC(O[Si](C(C)C)(C(C)C)C(C)C)=C(O[Si](C(C)C)(C(C)C)C(C)C)C=C1)(C(C)C)C(C)C | C43H74O6Si3 | null | null | (2S,3S)-3-[3,4-bis({[tris(propan-2-yl)silyl]oxy})phenyl]-2-({[tris(propan-2-yl)silyl]oxy}methyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde | null | null | null |
InChI=1S/C21H30N2O4S/c1-3-5-6-7-11-19-22-14-18(20(25)23(19)15-28-12-4-2)21(26)27-17-10-8-9-16(24)13-17/h13-14H,3-12,15H2,1-2H3 | BJUGIMUMRGJQFO-UHFFFAOYSA-N | CCCCCCC1=NC=C(C(=O)OC2=CC(=O)CCC2)C(=O)N1CSCCC | C21H30N2O4S | null | null | 3-oxocyclohex-1-en-1-yl 2-hexyl-6-oxo-1-[(propylsulfanyl)methyl]-1,6-dihydropyrimidine-5-carboxylate | null | null | null |
InChI=1S/C18H20N4O4/c1-9(23)19-15-13-7-5-6-8-14(13)16(20-10(2)24)18(22-12(4)26)17(15)21-11(3)25/h5-8H,1-4H3,(H,19,23)(H,20,24)(H,21,25)(H,22,26) | BJULYXRPFQILAI-UHFFFAOYSA-N | CC(=O)NC1=C(NC(C)=O)C2=C(C=CC=C2)C(NC(C)=O)=C1NC(C)=O | C18H20N4O4 | null | null | N-(2,3,4-triacetamidonaphthalen-1-yl)acetamide | null | null | null |
InChI=1S/C24H26Cl2N2/c1-5-22-24-18(10-11-27(22)4)19-12-15(2)6-9-23(19)28(24)14-16(3)17-7-8-20(25)21(26)13-17/h6-9,12-14,22H,5,10-11H2,1-4H3 | BJURRXMXZXLWEX-UHFFFAOYSA-N | CCC1N(C)CCC2=C1N(C=C(C)C1=CC(Cl)=C(Cl)C=C1)C1=CC=C(C)C=C21 | C24H26Cl2N2 | CCC1C2=C(CCN1C)C3=C(N2C=C(C)C4=CC(=C(C=C4)Cl)Cl)C=CC(=C3)C | 9-[2-(3,4-dichlorophenyl)prop-1-enyl]-1-ethyl-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole | 9-[2-(3,4-dichlorophenyl)prop-1-en-1-yl]-1-ethyl-2,6-dimethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole | {"alternativeParents":["CHEMONTID:0001914","CHEMONTID:0004196","CHEMONTID:0000045","CHEMONTID:0000037","CHEMONTID:0002564","CHEMONTID:0003899","CHEMONTID:0002257","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001140","... | {"ca":1,"cn":1,"ep":1,"jp":2,"tw":2,"us":7,"wo":2} | null |
InChI=1S/C17H15F4N3S/c1-4-24-16(14(10(3)22-24)13-8-9(2)25-23-13)15-11(17(19,20)21)6-5-7-12(15)18/h5-8H,4H2,1-3H3 | BJUTUCGJAIUDQH-UHFFFAOYSA-N | CCN1N=C(C)C(C2=NSC(C)=C2)=C1C1=C(C=CC=C1F)C(F)(F)F | C17H15F4N3S | null | null | 3-{1-ethyl-5-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methyl-1H-pyrazol-4-yl}-5-methyl-1,2-thiazole | null | null | null |
InChI=1S/C26H39N3O4S.HNO3/c1-7-19-27-23(29-28-19)34-14-20(31)33-18-13-24(5,8-2)22(32)16(4)26-11-9-15(3)25(18,6)21(26)17(30)10-12-26;2-1(3)4/h8,15-16,18,21-22,32H,2,7,9-14H2,1,3-6H3,(H,27,28,29);(H,2,3,4)/t15-,16+,18-,21-,22+,24-,25+,26+;/m1./s1 | BJUVCGZEIGBDMJ-ORNPPNRASA-N | O[N](=O)=O.[H][C@]12C(=O)CC[C@]11CC[C@@H](C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CSC1=NN=C(CC)N1 | C26H40N4O7S | ON(=O)=O.[H]C12C(=O)CCC11CCC(C)C2(C)C(CC(C)(C=C)C(O)C1C)OC(=O)CSC1=NN=C(CC)N1 | null | (1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0¹,⁸]tetradecan-6-yl 2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate; nitric acid | null | null | null |
InChI=1S/C13H8F2IN5O3S2/c1-26(22,23)8-3-2-7(24-13-17-4-6(16)5-18-13)9(19-8)10-11(12(14)15)25-21-20-10/h2-5,12H,1H3 | BJVABYVUCRPZGD-UHFFFAOYSA-N | C[S](=O)(=O)C1=NC(C2=C(SN=N2)C(F)F)=C(OC2=NC=C(I)C=N2)C=C1 | C13H8F2IN5O3S2 | null | null | 2-({2-[5-(difluoromethyl)-1,2,3-thiadiazol-4-yl]-6-methanesulfonylpyridin-3-yl}oxy)-5-iodopyrimidine | null | null | null |
InChI=1S/C16H11F3IN5O4S2/c1-2-31(28,29)14-13(21-11-7-9(20)3-5-23(11)14)25-15(26)24-6-4-10(8-12(24)22-25)30(27)16(17,18)19/h3-8H,2H2,1H3 | BJVIKEJAJCGSGN-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=C(I)C=CN12)N1N=C2C=C(C=CN2C1=O)[S](=O)C(F)(F)F | C16H11F3IN5O4S2 | null | null | 2-[3-(ethanesulfonyl)-7-iodoimidazo[1,2-a]pyridin-2-yl]-7-trifluoromethanesulfinyl-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one | null | null | null |
InChI=1S/C16H14F2N4O3/c1-3-9-4-11(25-16-20-6-10(7-21-16)14(17)18)12(19-5-9)13-15(23-2)24-8-22-13/h4-8,14H,3H2,1-2H3 | BJVIWMXOPRCRGL-UHFFFAOYSA-N | CCC1=CC(OC2=NC=C(C=N2)C(F)F)=C(N=C1)C1=C(OC)OC=N1 | C16H14F2N4O3 | null | null | 5-(difluoromethyl)-2-{[5-ethyl-2-(5-methoxy-1,3-oxazol-4-yl)pyridin-3-yl]oxy}pyrimidine | null | null | null |
InChI=1S/C22H26ClN7O8S/c1-22(2,3)26-18(31)19(38-20(32)15-5-7-16(8-6-15)39(24,35)36)29-13-37-12-28(21(29)27-30(33)34)11-14-4-9-17(23)25-10-14/h4-10,19H,11-13H2,1-3H3,(H,26,31)(H2,24,35,36)/b27-21+ | BJVKCLKYQXQREO-SZXQPVLSSA-N | CC(C)(C)NC(=O)C(OC(=O)C1=CC=C(C=C1)[S](N)(=O)=O)N1COCN(CC2=CN=C(Cl)C=C2)\C1=N/[N](=O)=O | C22H26ClN7O8S | null | null | (tert-butylcarbamoyl)[(4E)-5-[(6-chloropyridin-3-yl)methyl]-4-(nitroimino)-1,3,5-oxadiazinan-3-yl]methyl 4-sulfamoylbenzoate | null | null | null |
InChI=1S/C18H15BrF4N6O4S/c1-3-34(31,32)15-13(25-11-4-24-10(19)6-29(11)15)9-5-28-7-12(27(2)17(28)26-14(9)30)33-8-18(22,23)16(20)21/h4-7,16H,3,8H2,1-2H3 | BJVKRGRYBXWCPS-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=NC(Br)=CN12)C1=CN2C=C(OCC(F)(F)C(F)F)N(C)C2=NC1=O | C18H15BrF4N6O4S | null | null | 6-[6-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyrazin-2-yl]-1-methyl-2-(2,2,3,3-tetrafluoropropoxy)-1H,7H-imidazo[1,2-a]pyrimidin-7-one | null | null | null |
InChI=1S/C18H15F4N3S/c1-11-9-25(10-12(11)2)16-13(6-19)4-3-5-15(16)26-17-23-7-14(8-24-17)18(20,21)22/h3-5,7-10H,6H2,1-2H3 | BJVKTBPOFXETJU-UHFFFAOYSA-N | CC1=CN(C=C1C)C1=C(SC2=NC=C(C=N2)C(F)(F)F)C=CC=C1CF | C18H15F4N3S | null | null | 2-{[2-(3,4-dimethyl-1H-pyrrol-1-yl)-3-(fluoromethyl)phenyl]sulfanyl}-5-(trifluoromethyl)pyrimidine | null | null | null |
InChI=1S/C21H18N6.BrH/c1-2-27-18-12-14(22)8-9-15(18)16-10-11-17(23)20(25-26-24)19(16)21(27)13-6-4-3-5-7-13;/h3-12,22H,2,23H2,1H3;1H | BJVKZQJPLANGPZ-UHFFFAOYSA-N | [Br-].CC[N+]1=C2C=C(N)C=CC2=C2C=CC(N)=C(N=[N+]=[N-])C2=C1C1=CC=CC=C1 | C21H19BrN6 | null | null | 3,8-diamino-7-azido-5-ethyl-6-phenylphenanthridin-5-ium bromide | null | null | null |
InChI=1S/C27H24F3N5O2S2/c1-4-7-16-8-6-9-21(35-26(36)34(3)32-33-35)20(16)15-37-22-13-12-18(14-19(22)17-10-11-17)23-24(38-5-2)39-25(31-23)27(28,29)30/h6,8-9,12-14,17H,5,10-11,15H2,1-3H3 | BJVLWWLKZSKMGQ-UHFFFAOYSA-N | CCSC1=C(N=C(S1)C(F)(F)F)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C=C1 | C27H24F3N5O2S2 | null | null | 1-[2-({2-cyclopropyl-4-[5-(ethylsulfanyl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]phenoxy}methyl)-3-(prop-1-yn-1-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C12H11NOS/c1-7-5-8(2)15-12(7)11-6-9-10(14-11)3-4-13-9/h3-6,13H,1-2H3 | BJVNMMLVLMTSGW-UHFFFAOYSA-N | CC1=CC(C)=C(S1)C1=CC2=C(O1)C=CN2 | C12H11NOS | null | null | 2-(3,5-dimethylthiophen-2-yl)-4H-furo[3,2-b]pyrrole | null | null | null |
InChI=1S/C30H29F3N4O3S/c1-3-18-8-9-21(30(31,32)33)14-20(18)15-26(38)37-12-10-19(11-13-37)27-34-25(17-41-27)24-16-29(40-35-24)23-7-5-4-6-22(23)28(39)36(29)2/h4-9,14,17,19H,3,10-13,15-16H2,1-2H3/t29-/m1/s1 | BJVSIKYBQZPKLS-GDLZYMKVSA-N | CCC1=C(CC(=O)N2CCC(CC2)C2=NC(=CS2)C2=NO[C@@]3(C2)N(C)C(=O)C2=CC=CC=C32)C=C(C=C1)C(F)(F)F | C30H29F3N4O3S | null | null | (1R)-4'-[2-(1-{2-[2-ethyl-5-(trifluoromethyl)phenyl]acetyl}piperidin-4-yl)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydro-3'H-spiro[isoindole-1,2'-[1,5]oxazol]-3-one | null | null | null |
InChI=1S/3C6H5.CH5N.Al/c3*1-2-4-6-5-3-1;1-2;/h3*1-5H;2H2,1H3;/q3*-1;;+3 | BJVSSCNKPWQALW-UHFFFAOYSA-N | C[NH2][Al+3]([C-]1=CC=CC=C1)([C-]1=CC=CC=C1)[C-]1=CC=CC=C1 | C19H20AlN | null | null | methyl[tris(benzen-1-uid-1-yl)alumanetris(ylium)yl]aminyl | null | null | null |
InChI=1S/C20H14F6N6O3S/c1-3-36(34,35)17-16(29-18-28-8-11(9-32(17)18)20(24,25)26)15-14(33)7-13(31(2)30-15)12-6-10(4-5-27-12)19(21,22)23/h4-9H,3H2,1-2H3 | BJVUXLFFONZILD-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)C(F)(F)F)C1=NN(C)C(=CC1=O)C1=CC(=CC=N1)C(F)(F)F | C20H14F6N6O3S | null | null | 3-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-1-methyl-6-[4-(trifluoromethyl)pyridin-2-yl]-1,4-dihydropyridazin-4-one | null | null | null |
InChI=1S/C14H17F3N2O4S/c1-4-5-10-8-11(23-19-10)9(2)12(13(20)18-3)24(21,22)7-6-14(15,16)17/h1,8-9,12H,5-7H2,2-3H3,(H,18,20) | BJVXLLMBFOJKSV-UHFFFAOYSA-N | CNC(=O)C(C(C)C1=CC(CC#C)=NO1)[S](=O)(=O)CCC(F)(F)F | C14H17F3N2O4S | null | null | N-methyl-3-[3-(prop-2-yn-1-yl)-1,2-oxazol-5-yl]-2-(3,3,3-trifluoropropanesulfonyl)butanamide | null | null | null |
InChI=1S/C26H33NOS2/c1-19(2)21-10-12-24(13-11-21)30-26(27-22-8-6-5-7-9-22)14-15-29-25-17-20(3)16-23(18-25)28-4/h5-9,14-19,21,24H,10-13H2,1-4H3/b15-14+,27-26? | BJVZAQOCNZJWSM-XWGYBNQESA-N | COC1=CC(C)=CC(S\C=C\C(SC2CCC(CC2)C(C)C)=NC2=CC=CC=C2)=C1 | C26H33NOS2 | null | null | (2E)-3-[(3-methoxy-5-methylphenyl)sulfanyl]-N-phenyl-1-{[4-(propan-2-yl)cyclohexyl]sulfanyl}prop-2-en-1-imine | null | null | null |
InChI=1S/C78H116N26O22S/c1-38(2)26-51(68(118)101-55(31-62(112)113)72(122)99-53(28-41-17-21-44(107)22-18-41)70(120)102-56(75(125)126)29-42-32-90-47-11-6-5-10-45(42)47)98-73(123)57(36-105)103-71(121)54(30-58(80)108)100-69(119)52(27-40-15-19-43(106)20-16-40)95-60(110)34-91-59(109)33-92-65(115)48(12-7-23-87-76(81)82)96-67(... | BJWBZTWYJFCOBA-AVIKVVKJSA-N | CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O | C78H116N26O22S | CC(C)CC(NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)CNC(=O)CNC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)CNC(=O)C(CCCNC(N)=N)NC(=O)C(NC(=O)C(N)CS)C(C)C)C(=O)NC(CC(O)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O | null | (3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-methylbutanamido]-5-carbamimidamidopentanamido]acetamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]acetamido}acetamido)-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]-3-hydro... | null | null | null |
InChI=1S/C19H17N3O3/c1-13(23)21-18(16-11-7-4-8-12-16)17(15-9-5-3-6-10-15)20-22(14(2)24)19(21)25/h3-12,18H,1-2H3 | BJWDFMDBJDQVJE-UHFFFAOYSA-N | CC(=O)N1C(C(=NN(C1=O)C(=O)C)C2=CC=CC=C2)C3=CC=CC=C3 | C19H17N3O3 | CC(=O)N1C(C(=NN(C1=O)C(=O)C)C2=CC=CC=C2)C3=CC=CC=C3 | 2,4-diacetyl-5,6-diphenyl-5H-1,2,4-triazin-3-one | 2,4-diacetyl-5,6-diphenyl-2,3,4,5-tetrahydro-1,2,4-triazin-3-one | null | null | null |
InChI=1S/C48H28N2O3/c1-4-12-39-33(9-1)36-25-29(17-21-40(36)49(39)31-19-23-45-37(27-31)34-10-2-6-14-43(34)51-45)30-18-22-42-48(26-30)53-47-16-8-5-13-41(47)50(42)32-20-24-46-38(28-32)35-11-3-7-15-44(35)52-46/h1-28H | BJWDTSINXRGFFG-UHFFFAOYSA-N | C1=CC=C2C(=C1)C3=C(N2C4=CC5=C(C=C4)OC6=CC=CC=C65)C=CC(=C3)C7=CC8=C(C=C7)N(C9=CC=CC=C9O8)C1=CC2=C(C=C1)OC1=CC=CC=C12 | C48H28N2O3 | C1=CC=C2C(=C1)C3=C(N2C4=CC5=C(C=C4)OC6=CC=CC=C65)C=CC(=C3)C7=CC8=C(C=C7)N(C9=CC=CC=C9O8)C1=CC2=C(C=C1)OC1=CC=CC=C12 | 10-dibenzofuran-2-yl-3-(9-dibenzofuran-2-ylcarbazol-3-yl)phenoxazine | 10-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-3-(9-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-9H-carbazol-3-yl)-10H-phenoxazine | null | null | null |
InChI=1S/C13H20O6/c1-4-5-19-11-7-9(13(16)18-3)8(6-10(11)14)12(15)17-2/h4,8-11,14H,1,5-7H2,2-3H3/t8-,9-,10-,11-/m0/s1 | BJWJBYWDRSYMCS-NAKRPEOUSA-N | COC(=O)[C@H]1C[C@@H]([C@H](C[C@@H]1C(=O)OC)OCC=C)O | C13H20O6 | COC(=O)C1CC(C(CC1C(=O)OC)OCC=C)O | dimethyl (1S,2S,4S,5S)-4-hydroxy-5-prop-2-enoxycyclohexane-1,2-dicarboxylate | 1,2-dimethyl (1S,2S,4S,5S)-4-hydroxy-5-(prop-2-en-1-yloxy)cyclohexane-1,2-dicarboxylate | null | null | null |
InChI=1S/C13H23N3/c1-4-7-13-14-11(5-2)12-10-15(3)8-6-9-16(12)13/h4-10H2,1-3H3 | BJWJROLHHAVVJI-UHFFFAOYSA-N | CCCC1=NC(CC)=C2CN(C)CCCN12 | C13H23N3 | null | null | 1-ethyl-8-methyl-3-propyl-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine | null | null | null |
InChI=1S/C22H28NOP/c1-21(2,3)25(24,22(4,5)6)23-16-15-18-13-10-14-19(20(18)23)17-11-8-7-9-12-17/h7-16H,1-6H3/i15D | BJWJUVKQUPPVRM-RWFJLFJASA-N | [2H]C1=CN(C2=C(C=CC=C12)C1=CC=CC=C1)[P](=O)(C(C)(C)C)C(C)(C)C | C22H28NOP | null | null | 1-(di-tert-butylphosphoryl)-7-phenyl(3-²H)-1H-indole | null | null | null |
InChI=1S/C21H19F3N2O4/c1-12-10-14(18-13(2)19(26(3)25-18)30-21(22,23)24)8-9-17(12)29-11-15-6-4-5-7-16(15)20(27)28/h4-10H,11H2,1-3H3,(H,27,28) | BJWLUHMGYCJHDC-UHFFFAOYSA-N | CN1N=C(C(C)=C1OC(F)(F)F)C1=CC(C)=C(OCC2=C(C=CC=C2)C(O)=O)C=C1 | C21H19F3N2O4 | null | null | 2-({4-[1,4-dimethyl-5-(trifluoromethoxy)-1H-pyrazol-3-yl]-2-methylphenoxy}methyl)benzoic acid | null | null | null |
InChI=1S/C51H38N4/c1-51(2)42-30-35(38-22-13-25-46-47(38)41-20-9-10-23-45(41)55(46)44-24-12-19-32-18-11-21-37(32)44)26-28-39(42)40-29-27-36(31-43(40)51)50-53-48(33-14-5-3-6-15-33)52-49(54-50)34-16-7-4-8-17-34/h3-10,12-17,19-20,22-31H,11,18,21H2,1-2H3 | BJWULQZCSNFRPB-UHFFFAOYSA-N | CC1(C)C2=CC(=CC=C2C2=CC=C(C=C12)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1)C1=C2C(=CC=C1)N(C1=CC=CC=C21)C1=C2CCCC2=CC=C1 | C51H38N4 | null | null | 9-(2,3-dihydro-1H-inden-4-yl)-4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethyl-9H-fluoren-2-yl]-9H-carbazole | null | null | null |
InChI=1S/C23H22F2N6O2/c1-13(2)17-7-6-8-20(31-23(32)29(5)27-28-31)18(17)12-33-21-10-9-16(11-19(21)24)30-15(4)26-14(3)22(30)25/h6-11H,1,12H2,2-5H3 | BJWWMBGZCMXGMU-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(F)C=C(C=C2)N2C(C)=NC(C)=C2F)C(=CC=C1)C(C)=C | C23H22F2N6O2 | null | null | 1-(2-{[2-fluoro-4-(5-fluoro-2,4-dimethyl-1H-imidazol-1-yl)phenoxy]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/C22H15F7N4O2S/c1-32-21(34)33(31-30-32)16-4-2-3-15(22(27,28)29)14(16)10-35-17-6-5-11(9-13(17)20(25)26)18-12(19(23)24)7-8-36-18/h2-9,19-20H,10H2,1H3 | BJWXLFNMHAHQRZ-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(C=CS2)C(F)F)C(F)F)C(=CC=C1)C(F)(F)F | C22H15F7N4O2S | CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(C=CS2)C(F)F)C(F)F)C(=CC=C1)C(F)(F)F | null | 1-(2-{[2-(difluoromethyl)-4-[3-(difluoromethyl)thiophen-2-yl]phenoxy]methyl}-3-(trifluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C17H15BrN2O2/c1-10(21)19-9-13-5-7-15(11-2-3-11)20(13)16-6-4-12(18)8-14(16)17(19)22/h4-8,11H,2-3,9H2,1H3 | BJWZQERPLUPIBU-UHFFFAOYSA-N | CC(=O)N1CC2=CC=C(C3CC3)N2C2=CC=C(Br)C=C2C1=O | C17H15BrN2O2 | null | null | 8-acetyl-12-bromo-3-cyclopropyl-2,8-diazatricyclo[8.4.0.0²,⁶]tetradeca-1(14),3,5,10,12-pentaen-9-one | null | null | null |
InChI=1S/2C24H9F18P.CO.Cl.Ir/c2*25-19(26,27)10-1-11(20(28,29)30)5-16(4-10)43(17-6-12(21(31,32)33)2-13(7-17)22(34,35)36)18-8-14(23(37,38)39)3-15(9-18)24(40,41)42;1-2;;/h2*1-9H;;;/q;;;-1;+1 | BJXAAJVPONUVJS-UHFFFAOYSA-N | FC(F)(F)C1=CC(=CC(=C1)C(F)(F)F)[P](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)[Ir+]([Cl-])(C#[O])[P](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F | C49H18ClF36IrOP2 | null | null | null | null | null | null |
InChI=1S/C19H24N2O2/c1-4-6-7-8-16-15(5-2)19(23-17(22)11-12-20)18(13(3)21-16)14-9-10-14/h4,6,14H,5,7-11H2,1-3H3 | BJXAKAQSLZQYPR-UHFFFAOYSA-N | CCC1=C(OC(=O)CC#N)C(C2CC2)=C(C)N=C1CCC=CC | C19H24N2O2 | null | null | 3-cyclopropyl-5-ethyl-2-methyl-6-(pent-3-en-1-yl)pyridin-4-yl 2-cyanoacetate | null | null | null |
InChI=1S/C16H10ClF3O4.C8H19N.C6H15N/c17-12-6-5-8(16(18,19)20)7-11(12)9-3-1-2-4-10(9)13(14(21)22)15(23)24;1-6-9(7(2)3)8(4)5;1-4-7(5-2)6-3/h1-7,13H,(H,21,22)(H,23,24);7-8H,6H2,1-5H3;4-6H2,1-3H3 | BJXCISULVYPYHI-UHFFFAOYSA-N | CCN(CC)CC.CCN(C(C)C)C(C)C.OC(=O)C(C(O)=O)C1=C(C=CC=C1)C1=CC(=CC=C1Cl)C(F)(F)F | C30H44ClF3N2O4 | CCN(CC)CC.CCN(C(C)C)C(C)C.OC(=O)C(C(O)=O)C1=C(C=CC=C1)C1=CC(=CC=C1Cl)C(F)(F)F | null | 2-[2'-chloro-5'-(trifluoromethyl)-[1,1'-biphenyl]-2-yl]propanedioic acid; ethylbis(propan-2-yl)amine; triethylamine | null | null | null |
InChI=1S/C30H22O11/c31-15-5-1-13(2-6-15)12-30(39)29(38)24-20(36)11-19(35)23(28(24)41-30)25-26(37)22-18(34)9-17(33)10-21(22)40-27(25)14-3-7-16(32)8-4-14/h1-11,25,27,31-36,39H,12H2/t25-,27+,30?/m1/s1 | BJXCXTXVRPHZKR-GLYBFLOVSA-N | OC1=CC=C(CC2(O)OC3=C([C@H]4[C@@H](OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C(O)=CC(O)=C3C2=O)C=C1 | C30H22O11 | OC1=CC=C(CC2(O)OC3=C(C4C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C(O)=CC(O)=C3C2=O)C=C1 | null | (2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,3-dihydro-1-benzofuran-7-yl}-3,4-dihydro-2H-1-benzopyran-4-one | null | null | null |
InChI=1S/C42H48N3O6P/c1-31(2)45(32(3)4)52(50-26-12-25-43)51-39(28-44-27-33(29-46)40-15-10-11-16-41(40)44)30-49-42(34-13-8-7-9-14-34,35-17-21-37(47-5)22-18-35)36-19-23-38(48-6)24-20-36/h7-11,13-24,27,29,31-32,39H,12,26,28,30H2,1-6H3/t39-,52?/m0/s1 | BJXDNTYBPRXQCU-KYWZKBOKSA-N | COC1=CC=C(C=C1)C(OC[C@H](CN1C=C(C=O)C2=CC=CC=C12)OP(OCCC#N)N(C(C)C)C(C)C)(C1=CC=CC=C1)C1=CC=C(OC)C=C1 | C42H48N3O6P | null | null | (4S)-6-[bis(propan-2-yl)amino]-4-[(3-formyl-1H-indol-1-yl)methyl]-1,1-bis(4-methoxyphenyl)-1-phenyl-2,5,7-trioxa-6-phosphadecane-10-nitrile | null | null | null |
InChI=1S/C23H20ClNO6/c1-4-12-29-19-11-10-18(14-20(19)28-3)31-21(26)15-25-23(27)22(30-13-5-2)16-6-8-17(24)9-7-16/h1-2,6-11,14,22H,12-13,15H2,3H3,(H,25,27) | BJXFFMCMLPKYRH-UHFFFAOYSA-N | COC1=C(OCC#C)C=CC(OC(=O)CNC(=O)C(OCC#C)C2=CC=C(Cl)C=C2)=C1 | C23H20ClNO6 | null | null | 3-methoxy-4-(prop-2-yn-1-yloxy)phenyl 2-[2-(4-chlorophenyl)-2-(prop-2-yn-1-yloxy)acetamido]acetate | null | null | null |
InChI=1S/C48H40O2/c1-5-18-33(19-6-1)45-37-26-13-15-28-39(37)47(49-45,35-22-9-3-10-23-35)43-32-44-42(31-17-30-41(43)45)46(34-20-7-2-8-21-34)38-27-14-16-29-40(38)48(44,50-46)36-24-11-4-12-25-36/h1-16,18-29,41-44H,17,30-32H2 | BJXGOCPETYZAIL-UHFFFAOYSA-N | C1CC2C(CC3C(C1)C1(OC3(C3=CC=CC=C13)C1=CC=CC=C1)C1=CC=CC=C1)C1(OC2(C2=CC=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1 | C48H40O2 | null | null | 1,5,12,18-tetraphenyl-25,26-dioxaheptacyclo[16.6.1.1⁵,¹².0²,¹⁷.0⁴,¹³.0⁶,¹¹.0¹⁹,²⁴]hexacosa-6,8,10,19,21,23-hexaene | null | null | null |
InChI=1S/C27H22FN3O5/c1-15(32)21-7-2-16-12-17(3-8-22(16)30-21)27(34)31-23-14-19(5-6-20(23)28)29-26(33)18-4-9-24-25(13-18)36-11-10-35-24/h2-9,12-15,32H,10-11H2,1H3,(H,29,33)(H,31,34) | BJXHCOQOXGZXBS-UHFFFAOYSA-N | CC(O)C1=NC2=C(C=C1)C=C(C=C2)C(=O)NC1=CC(NC(=O)C2=CC=C3OCCOC3=C2)=CC=C1F | C27H22FN3O5 | CC(C1=NC2=C(C=C1)C=C(C=C2)C(=O)NC3=C(C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCCO5)F)O | N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-(1-hydroxyethyl)quinoline-6-carboxamide | N-[5-(2,3-dihydro-1,4-benzodioxine-6-amido)-2-fluorophenyl]-2-(1-hydroxyethyl)quinoline-6-carboxamide | null | {"jp":1,"us":1,"wo":1} | null |
InChI=1S/C36H33F2N7O/c1-2-26-29(37)6-5-21-13-25(46)15-27(31(21)26)32-22(16-39)14-28-34(33(32)38)42-30(7-10-36-8-3-11-45(36)12-4-9-36)43-35(28)44-19-23-17-40-18-24(20-44)41-23/h1,5-7,10,13-15,23-24,40-41,46H,3-4,8-9,11-12,17-20H2/b10-7+ | BJXJHRRKPWIICE-JXMROGBWSA-N | OC1=CC2=C(C(=C1)C1=C(F)C3=C(C=C1C#N)C(=NC(\C=C\C14CCCN1CCC4)=N3)N1CC3CNCC(C1)N3)C(C#C)=C(F)C=C2 | C36H33F2N7O | OC1=CC2=C(C(=C1)C1=C(F)C3=C(C=C1C#N)C(=NC(C=CC14CCCN1CCC4)=N3)N1CC3CNCC(C1)N3)C(C#C)=C(F)C=C2 | null | 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(E)-2-(hexahydro-1H-pyrrolizin-7a-yl)ethenyl]-4-{3,7,9-triazabicyclo[3.3.1]nonan-3-yl}quinazoline-6-carbonitrile | null | null | null |
InChI=1S/C13H20N4O5/c1-10-12(17(18)19)11(14-22-10)13(15-2-6-20-7-3-15)16-4-8-21-9-5-16/h13H,2-9H2,1H3 | BJXLKPMTVNGVGW-UHFFFAOYSA-N | CC1=C(C(=NO1)C(N1CCOCC1)N1CCOCC1)[N](=O)=O | C13H20N4O5 | null | null | 4-[(5-methyl-4-nitro-1,2-oxazol-3-yl)(morpholin-4-yl)methyl]morpholine | null | null | null |
InChI=1S/C50H82N16O13/c1-7-25(3)38(65-48(77)39(26(4)8-2)64-41(70)27(5)59-42(71)32(52)22-37(53)69)47(76)63-36(21-30-23-56-24-58-30)46(75)60-33(12-9-10-18-51)43(72)62-35(20-29-14-16-31(68)17-15-29)45(74)61-34(13-11-19-57-50(54)55)44(73)66-40(28(6)67)49(78)79/h14-17,23-28,32-36,38-40,67-68H,7-13,18-22,51-52H2,1-6H3,(H2,53... | BJXMLECGTIWYKH-VIXCZQBASA-N | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O | C50H82N16O13 | null | null | (2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]propanamido]-3-methylpentanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanamido]-3-hydroxybutanoic acid | null | null | null |
InChI=1S/C9H5BrClF8NO3S/c10-7(14,5-20-4(11)3-23-5)24(21,22)2-1-6(12,13)8(15,16)9(17,18)19/h3H,1-2H2 | BJXMMLHXMOJIIP-UHFFFAOYSA-N | FC(F)(F)C(F)(F)C(F)(F)CC[S](=O)(=O)C(F)(Br)C1=NC(Cl)=CO1 | C9H5BrClF8NO3S | null | null | 2-[bromo(fluoro)(3,3,4,4,5,5,5-heptafluoropentanesulfonyl)methyl]-4-chloro-1,3-oxazole | null | null | null |
InChI=1S/C140H195N41O43S/c1-69(2)113(133(220)177-95(58-74-24-36-81(187)37-25-74)125(212)170-93(56-72-20-32-79(185)33-21-72)123(210)167-90(13-7-50-157-140(151)152)134(221)181-52-9-15-104(181)136(223)224)179-120(207)86(40-43-105(142)189)164-128(215)98(62-107(144)191)176-132(219)103-14-8-51-180(103)135(222)101(59-75-26-38... | BJXOZHWQAXCIRM-ZGFDWUDGSA-N | CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N... | C140H195N41O43S | null | null | (2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-hydroxypropanamido]-3-carboxypropanamido]-3-(4-hydroxyphenyl)propanamido]-4-carboxybutanamido]-3-carboxypropanamido... | null | null | null |
InChI=1S/C19H14F2N2O2S/c20-19(21)25-16-4-1-11(6-18(16)26-19)5-13-14(12-2-3-12)7-22-8-15(13)17-9-23-10-24-17/h1,4,6-10,12H,2-3,5H2 | BJXPKOAYVZTCIP-UHFFFAOYSA-N | FC1(F)OC2=CC=C(CC3=C(C=NC=C3C3CC3)C3=CN=CO3)C=C2S1 | C19H14F2N2O2S | null | null | 3-cyclopropyl-4-[(2,2-difluoro-2H-1,3-benzoxathiol-5-yl)methyl]-5-(1,3-oxazol-5-yl)pyridine | null | null | null |
InChI=1S/C47H85N13O13/c1-21(2)16-27(48)38(64)58-37(26(11)12)45(71)60-36(25(9)10)43(69)53-28(14-13-15-52-47(50)51)39(65)59-35(24(7)8)44(70)56-30(18-23(5)6)40(66)55-31(20-34(62)63)42(68)54-29(17-22(3)4)41(67)57-32(46(72)73)19-33(49)61/h21-32,35-37H,13-20,48H2,1-12H3,(H2,49,61)(H,53,69)(H,54,68)(H,55,66)(H,56,70)(H,57,67)... | BJXQNQBEKRJSSO-QXRVXPQFSA-N | CC(C)C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(O)=O | C47H85N13O13 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]-4-methylpentanamido]-3-carboxypropanamido]-4-methylpentanamido]-3-carbamoylpropanoic acid | null | null | null |
InChI=1S/C15H6F3IN4O2/c1-2-8-3-4-20-11(10-7-24-23-13(10)15(16,17)18)12(8)25-14-21-5-9(19)6-22-14/h1,3-7H | BJXQPICQQYBMGF-UHFFFAOYSA-N | FC(F)(F)C1=NOC=C1C1=C(OC2=NC=C(I)C=N2)C(=CC=N1)C#C | C15H6F3IN4O2 | null | null | 2-({4-ethynyl-2-[3-(trifluoromethyl)-1,2-oxazol-4-yl]pyridin-3-yl}oxy)-5-iodopyrimidine | null | null | null |
InChI=1S/C42H56N8O12/c1-21-13-24(4)37(62-42(44)57)29(59-6)10-7-9-23(3)40(56)49-27-17-28(51)32(26(34(27)53)16-22(2)15-25(14-21)58-5)45-12-8-11-31(52)60-18-30-35(54)36(55)41(61-30)50-20-48-33-38(43)46-19-47-39(33)50/h7,9-10,13,17,19-22,25,29-30,35-37,41,45,54-55H,8,11-12,14-16,18H2,1-6H3,(H2,44,57)(H,49,56)(H2,43,46,47)/... | BJXRRVLOTTWZMZ-GFBVMTCASA-N | [H][C@]1(O[C@H](COC(=O)CCCNC2=C3C[C@@H](C)C[C@@H](C[C@@H](C)\C=C(C)\[C@H](OC(N)=O)[C@@H](OC)\C=C/C=C(C)/C(=O)NC(=CC2=O)C3=O)OC)[C@@H](O)[C@H]1O)N1C=NC2=C(N)N=CN=C12 | C42H56N8O12 | null | null | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-{[(4E,6Z,8S,9S,10E,12R,14S,16R)-9-(carbamoyloxy)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]amino}butanoate | null | null | null |
InChI=1S/C24H19F8N5O5S/c1-3-36-19(38)14(11-33-21(36)41-12-22(25,26)24(30,31)32)18-20(43(39,40)4-2)37-9-8-13(10-16(37)35-18)42-17-7-5-6-15(34-17)23(27,28)29/h5-11H,3-4,12H2,1-2H3 | BJYLWKCLRARRTB-UHFFFAOYSA-N | CCN1C(OCC(F)(F)C(F)(F)F)=NC=C(C2=C(N3C=CC(OC4=CC=CC(=N4)C(F)(F)F)=CC3=N2)[S](=O)(=O)CC)C1=O | C24H19F8N5O5S | null | null | 5-[3-(ethanesulfonyl)-7-{[6-(trifluoromethyl)pyridin-2-yl]oxy}imidazo[1,2-a]pyridin-2-yl]-3-ethyl-2-(2,2,3,3,3-pentafluoropropoxy)-3,4-dihydropyrimidin-4-one | null | null | null |
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