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/C26H31ClN6O4Si/c1-16-31-32-26-21(14-24(35)28-12-11-23(34)29-15-38(3,4)36)30-25(17-5-7-18(27)8-6-17)20-13-19(37-2)9-10-22(20)33(16)26/h5-10,13,21,36H,11-12,14-15H2,1-4H3,(H,28,35)(H,29,34)/t21-/m0/s1 | AAIBDUYKVROWLD-NRFANRHFSA-N | COC1=CC=C2N3C(C)=NN=C3[C@H](CC(=O)NCCC(=O)NC[Si](C)(C)O)N=C(C3=CC=C(Cl)C=C3)C2=C1 | C26H31ClN6O4Si | CC1=NN=C2N1C3=C(C=C(C=C3)OC)C(=NC2CC(=O)NCCC(=O)NC[Si](C)(C)O)C4=CC=C(C=C4)Cl | 3-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]-N-[[hydroxy(dimethyl)silyl]methyl]propanamide | 3-{2-[(7S)-9-(4-chlorophenyl)-12-methoxy-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(14),3,5,8,10,12-hexaen-7-yl]acetamido}-N-[(hydroxydimethylsilyl)methyl]propanamide | {"alternativeParents":["CHEMONTID:0004097","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0000099","CHEMONTID:0003268","CHEMONTID:0004479","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001673","CHEMONTID:0003633","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:000151... | null | null |
InChI=1S/C26H27Cl4N3O3/c1-3-26(4-2)15-18-6-5-17(12-23(18)36-26)11-19-16-33(32-31-19)8-10-35-25-21(27)13-20(14-22(25)28)34-9-7-24(29)30/h5-7,12-14,16H,3-4,8-11,15H2,1-2H3 | AAIBVKXGAGAQIE-UHFFFAOYSA-N | CCC1(CC)CC2=CC=C(CC3=CN(CCOC4=C(Cl)C=C(OCC=C(Cl)Cl)C=C4Cl)N=N3)C=C2O1 | C26H27Cl4N3O3 | null | null | 1-(2-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}ethyl)-4-[(2,2-diethyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1H-1,2,3-triazole | null | null | null |
InChI=1S/C31H44O6Si/c1-22(2)36-28(33)23(3)31(34-9)20-26(32)30(7,8)27(37-31)21-35-38(29(4,5)6,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,22-23,27H,20-21H2,1-9H3/t23-,27-,31-/m1/s1 | AAIMCWXOOBXJLA-JZTDYHMVSA-N | CO[C@@]1(CC(=O)C(C)(C)[C@@H](CO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)O1)[C@H](C)C(=O)OC(C)C | C31H44O6Si | COC1(CC(=O)C(C)(C)C(CO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)O1)C(C)C(=O)OC(C)C | null | propan-2-yl (2S)-2-[(2R,6S)-6-{[(tert-butyldiphenylsilyl)oxy]methyl}-2-methoxy-5,5-dimethyl-4-oxooxan-2-yl]propanoate | null | null | null |
InChI=1S/C10H13NO2/c1-12-10-5-8-4-7(6-11)2-3-9(8)13-10/h2-4,10H,5-6,11H2,1H3 | AAIMLECMBZJZIH-UHFFFAOYSA-N | COC1CC2=C(O1)C=CC(=C2)CN | C10H13NO2 | COC1CC2=C(O1)C=CC(=C2)CN | (2-methoxy-2,3-dihydro-1-benzofuran-5-yl)methanamine | 1-(2-methoxy-2,3-dihydro-1-benzofuran-5-yl)methanamine | null | null | null |
InChI=1S/C14H6Br2FN5O/c15-10-1-2-11(16)13(23-14-19-5-9(17)6-20-14)12(10)22-7-8(3-18)4-21-22/h1-2,4-7H | AAINOICDZDSUEN-UHFFFAOYSA-N | FC1=CN=C(OC2=C(N3C=C(C=N3)C#N)C(Br)=CC=C2Br)N=C1 | C14H6Br2FN5O | FC1=CN=C(OC2=C(N3C=C(C=N3)C#N)C(Br)=CC=C2Br)N=C1 | null | 1-{3,6-dibromo-2-[(5-fluoropyrimidin-2-yl)oxy]phenyl}-1H-pyrazole-4-carbonitrile | null | null | null |
InChI=1S/C19H16BrF3N2O5/c1-3-13(26)30-16-15(18(27)25(4-2)24-17(16)20)14-10-6-5-9(29-19(22)23)7-12(10)28-8-11(14)21/h5-7,19H,3-4,8H2,1-2H3 | AAIOGXSGTZJVET-UHFFFAOYSA-N | CCN1N=C(Br)C(OC(=O)CC)=C(C1=O)C1=C(F)COC2=CC(OC(F)F)=CC=C12 | C19H16BrF3N2O5 | null | null | 3-bromo-5-[7-(difluoromethoxy)-3-fluoro-2H-chromen-4-yl]-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate | null | null | null |
InChI=1S/C6H3N3O7.C4H10N2/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-3-6-4-5-2/h1-2,10H;4H,3H2,1-2H3,(H,5,6) | AAIPHLQJVSCRKD-UHFFFAOYSA-N | CCN=CNC.OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O | C10H13N5O7 | null | null | 2,4,6-trinitrophenol; N'-ethyl-N-methylmethanimidamide | null | null | null |
InChI=1S/C37H37N5O4/c1-24-8-4-5-11-30(24)36(38-46-22-25-9-6-10-29(20-25)44-3)28-18-19-35(32(21-28)27-16-17-27)45-23-33-31(26-14-15-26)12-7-13-34(33)42-37(43)41(2)39-40-42/h4-13,18-21,26-27H,14-17,22-23H2,1-3H3 | AAIUGSWQWJVDAR-UHFFFAOYSA-N | COC1=CC=CC(CON=C(C2=CC(C3CC3)=C(OCC3=C(C=CC=C3C3CC3)N3N=NN(C)C3=O)C=C2)C2=C(C)C=CC=C2)=C1 | C37H37N5O4 | null | null | 1-(3-cyclopropyl-2-{[2-cyclopropyl-4-({[(3-methoxyphenyl)methoxy]imino}(2-methylphenyl)methyl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C35H36N10O3/c1-4-17-44-33(47)25-19-37-34(42-32(25)45(44)28-12-6-11-27(40-28)35(2,3)48)38-22-13-15-23(16-14-22)43-18-7-8-21(20-43)31-39-26-10-5-9-24(30(36)46)29(26)41-31/h4-6,9-16,19,21,48H,1,7-8,17-18,20H2,2-3H3,(H2,36,46)(H,39,41)(H,37,38,42) | AAIVMAQWEVCGBX-UHFFFAOYSA-N | CC(C)(C1=NC(=CC=C1)N2C3=NC(=NC=C3C(=O)N2CC=C)NC4=CC=C(C=C4)N5CCCC(C5)C6=NC7=C(C=CC=C7N6)C(=O)N)O | C35H36N10O3 | CC(C)(C1=NC(=CC=C1)N2C3=NC(=NC=C3C(=O)N2CC=C)NC4=CC=C(C=C4)N5CCCC(C5)C6=NC7=C(C=CC=C7N6)C(=O)N)O | 2-[1-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-3-yl]-1H-benzimidazole-4-carboxamide | 2-{1-[4-({1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-3-oxo-2-(prop-2-en-1-yl)-1H,2H,3H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)phenyl]piperidin-3-yl}-1H-1,3-benzodiazole-7-carboxamide | null | null | null |
InChI=1S/C48H72N12O8/c1-7-68-46(67)37(26-29(2)3)58-44(65)39(48(4,5)6)59-42(63)36(27-31-28-54-33-15-9-8-14-32(31)33)57-43(64)38-18-13-25-60(38)45(66)35(16-10-11-21-49)56-41(62)34(17-12-22-53-47(50)51)55-40(61)30-19-23-52-24-20-30/h8-9,14-15,19-20,23-24,28-29,34-39,54H,7,10-13,16-18,21-22,25-27,49H2,1-6H3,(H,55,61)(H,56,... | AAIYBLALOKUDNG-KLBFIYOLSA-N | CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)C1=CC=NC=C1)C(C)(C)C | C48H72N12O8 | null | null | ethyl (2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2R)-5-carbamimidamido-2-[(pyridin-4-yl)formamido]pentanamido]hexanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3,3-dimethylbutanamido]-4-methylpentanoate | null | null | null |
InChI=1S/C21H27N3OSi/c1-21(13-23(2)14-21)18-12-16-10-15(6-9-26(3,4)5)11-17-19(16)24(18)8-7-22-20(17)25/h10-12H,7-8,13-14H2,1-5H3,(H,22,25) | AAJABQQRENWFRG-UHFFFAOYSA-N | CN1CC(C)(C1)C1=CC2=CC(=CC3=C2N1CCNC3=O)C#C[Si](C)(C)C | C21H27N3OSi | null | null | 2-(1,3-dimethylazetidin-3-yl)-6-[2-(trimethylsilyl)ethynyl]-1,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-9-one | null | null | null |
InChI=1S/2C20H15P.2Cl.Pt/c2*1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)21(19)18-14-8-3-9-15-18;;;/h2*1-15H;;;/q;;2*-1;+2 | AAJHGLLYLOCTDK-UHFFFAOYSA-N | [Cl-][Pt++]([Cl-])([P]1(C(=C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)[P]1(C(=C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 |c:4,9,11,16,18,23,25,29,34,36,41,43,48,50,t:7,14,21,32,39,46,(7.74,7.33,;7.47,5.81,;7.2,4.29,;5.95,6.08,;5.95,7.62,;4.62,6.85,;3.08,6.85,;2.31,5.51,;.77,5.51,;,6.85,;.77,8.18,;2.31,8.18,;6.72,8.95,;8.26,8.95,... | C40H30Cl2P2Pt | null | null | null | null | null | null |
InChI=1S/2C15H10ClN4.Cu/c2*16-14-8-4-2-6-12(14)10-18-20-15-13-7-3-1-5-11(13)9-17-19-15;/h2*1-10H;/q2*-1;+2 | AAJHGOHBRARULR-UHFFFAOYSA-N | ClC1=C(C=[N]2[N-]C3=C4C=CC=CC4=CN=[N]3[Cu++]22[N]([N-]C3=C4C=CC=CC4=CN=[N]23)=CC2=C(Cl)C=CC=C2)C=CC=C1 |c:1,6,8,10,13,15,22,24,26,29,36,39,41,44,46,t:31,(10.76,2.73,;11.53,4.07,;10.76,5.4,;9.22,5.4,;8.45,6.74,;9.08,8.14,;7.94,9.17,;7.94,10.71,;9.27,11.48,;9.27,13.02,;7.94,13.79,;6.6,13.02,;6.6,11.48,;5.27,10.71,;5.27,9... | C30H20Cl2CuN8 | null | null | null | null | null | null |
InChI=1S/C29H30F2N8O4S2/c1-29(2)25-22(14-39(29)45(42,43)20-11-17(30)10-18(31)12-20)26(36-35-25)34-27(40)21-5-4-19(38-8-6-37(3)7-9-38)13-23(21)33-28(41)24-15-44-16-32-24/h4-5,10-13,15-16H,6-9,14H2,1-3H3,(H,33,41)(H2,34,35,36,40) | AAJNMLHQUHINLJ-UHFFFAOYSA-N | CN1CCN(CC1)C1=CC(NC(=O)C2=CSC=N2)=C(C=C1)C(=O)NC1=NNC2=C1CN(C2(C)C)[S](=O)(=O)C1=CC(F)=CC(F)=C1 | C29H30F2N8O4S2 | CN1CCN(CC1)C1=CC(NC(=O)C2=CSC=N2)=C(C=C1)C(=O)NC1=NNC2=C1CN(C2(C)C)S(=O)(=O)C1=CC(F)=CC(F)=C1 | N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide | N-(2-{[5-(3,5-difluorobenzenesulfonyl)-6,6-dimethyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl]carbamoyl}-5-(4-methylpiperazin-1-yl)phenyl)-1,3-thiazole-4-carboxamide | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0001984","CHEMONTID:0000281","CHEMONTID:0000031","CHEMONTID:0000178","CHEMONTID:0004233","CHEMONTID:0002128","CHEMONTID:0000321","CHEMONTID:0003901","CHEMONTID:0002008","CHEMONTID:0000284","CHEMONTID:0004817","CHEMONTID:0001100","CHEMONTID:000... | {"jp":2,"wo":1,"ep":1,"ca":1,"us":3} | null |
InChI=1S/4C23H26N2O5.5ClH/c4*1-2-25(15-12-22(26)27)14-3-16-28-19-8-10-21(11-9-19)30-20-6-4-18(5-7-20)23-24-13-17-29-23;;;;;/h4*4-11,13,17H,2-3,12,14-16H2,1H3,(H,26,27);5*1H | AAJNXSIRUSOBIY-UHFFFAOYSA-N | CCN(CCCOC1=CC=C(OC2=CC=C(C=C2)C2=NC=CO2)C=C1)CCC(O)=O.CCN(CCCOC1=CC=C(OC2=CC=C(C=C2)C2=NC=CO2)C=C1)CCC(O)=O.CCN(CCCOC1=CC=C(OC2=CC=C(C=C2)C2=NC=CO2)C=C1)CCC(O)=O.CCN(CCCOC1=CC=C(OC2=CC=C(C=C2)C2=NC=CO2)C=C1)CCC(O)=O.Cl.Cl.Cl.Cl.Cl | C92H109Cl5N8O20 | null | null | tetrakis(3-[ethyl(3-{4-[4-(1,3-oxazol-2-yl)phenoxy]phenoxy}propyl)amino]propanoic acid) pentahydrochloride | null | null | null |
InChI=1S/C26H32FN3O3/c1-6-23-24(25(30(5)28-23)21-14-13-20(32-7-2)17-22(21)27)26(31)18-9-11-19(12-10-18)33-16-8-15-29(3)4/h9-14,17H,6-8,15-16H2,1-5H3 | AAJOYNYOVJLTMM-UHFFFAOYSA-N | CCOC1=CC(F)=C(C=C1)C1=C(C(=O)C2=CC=C(OCCCN(C)C)C=C2)C(CC)=NN1C | C26H32FN3O3 | null | null | (3-{4-[5-(4-ethoxy-2-fluorophenyl)-3-ethyl-1-methyl-1H-pyrazole-4-carbonyl]phenoxy}propyl)dimethylamine | null | null | null |
InChI=1S/C47H77N13O14/c1-5-26(4)37(44(71)58-32(23-61)41(68)53-29(16-11-19-52-47(50)51)39(66)56-31(46(73)74)22-35(63)64)59-42(69)33(24-62)57-40(67)30(21-27-13-7-6-8-14-27)55-38(65)28(15-9-10-18-48)54-43(70)34-17-12-20-60(34)45(72)36(49)25(2)3/h6-8,13-14,25-26,28-34,36-37,61-62H,5,9-12,15-24,48-49H2,1-4H3,(H,53,68)(H,54,... | AAJPWUIGNAGODT-QBBKNHALSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(O)=O | C47H77N13O14 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-methylpentanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]butanedioic acid | null | null | null |
InChI=1S/C18H32O3Si/c1-12-7-9-16(14(3)18(20)21)17(11-22(4,5)6)15(12)10-8-13(2)19/h11-12,14-16H,7-10H2,1-6H3,(H,20,21)/b17-11+/t12-,14+,15+,16+/m1/s1 | AAJQZRQSXWIZTC-FQSKYOTDSA-N | [H][C@]1(CC[C@@H](C)[C@H](CCC(C)=O)\C1=C/[Si](C)(C)C)[C@H](C)C(O)=O | C18H32O3Si | [H]C1(CCC(C)C(CCC(C)=O)C1=C[Si](C)(C)C)C(C)C(O)=O | null | (2S)-2-[(1S,2E,3S,4R)-4-methyl-3-(3-oxobutyl)-2-[(trimethylsilyl)methylidene]cyclohexyl]propanoic acid | null | null | null |
InChI=1S/C22H20/c1-18-9-8-14-21(17-20-12-6-3-7-13-20)22(18)16-15-19-10-4-2-5-11-19/h2-16H,17H2,1H3 | AAJUULARULDABH-UHFFFAOYSA-N | CC1=CC=CC(CC2=CC=CC=C2)=C1C=CC1=CC=CC=C1 | C22H20 | null | null | 1-benzyl-3-methyl-2-(2-phenylethenyl)benzene | null | null | null |
InChI=1S/C28H15ClF9N7O8S/c1-44(14-5-3-2-4-6-14)21(46)23(51-22(47)12-7-8-50-11-12)52-25(48)41-20-17(54(49)28(36,37)38)16(18-40-24(53-43-18)27(33,34)35)42-45(20)19-15(29)9-13(10-39-19)26(30,31)32/h2-11,23H,1H3,(H,41,48) | AAKGOBJRSPTCCF-UHFFFAOYSA-N | CN(C(=O)C(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C1=NOC(=N1)C(F)(F)F)[S](=O)C(F)(F)F)OC(=O)C1=COC=C1)C1=CC=CC=C1 | C28H15ClF9N7O8S | null | null | [({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-trifluoromethanesulfinyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-5-yl}carbamoyl)oxy][methyl(phenyl)carbamoyl]methyl furan-3-carboxylate | null | null | null |
InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)/i2D3 | AAKJLRGGTJKAMG-BMSJAHLVSA-N | [2H]C([2H])([2H])OCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC | C22H23N3O4 | COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC | N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-[2-(trideuteriomethoxy)ethoxy]quinazolin-4-amine | N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-[2-(²H₃)methoxyethoxy]quinazolin-4-amine | {"alternativeParents":["CHEMONTID:0002341","CHEMONTID:0000284","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0002451","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004478","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002314","intermediateNodes":["CHEMONTID:0000485"]... | null | null |
InChI=1S/C21H24F2N4O2/c1-4-26(2)13-21(19(28)25-18-8-6-5-7-16(18)22)15(12-27(3)20(21)29)14-9-10-24-11-17(14)23/h5-11,15H,4,12-13H2,1-3H3,(H,25,28) | AAKMXGJFDLBNKO-UHFFFAOYSA-N | CCN(C)CC1(C(CN(C)C1=O)C1=CC=NC=C1F)C(=O)NC1=C(F)C=CC=C1 | C21H24F2N4O2 | null | null | 3-{[ethyl(methyl)amino]methyl}-N-(2-fluorophenyl)-4-(3-fluoropyridin-4-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide | null | null | null |
InChI=1S/C48H71N11O11S/c1-27(2)38(44(65)52-32(48(69)70)17-21-71-5)55-43(64)36-15-9-18-57(36)45(66)33(22-29-12-7-6-8-13-29)53-41(62)34(25-60)54-42(63)35-14-10-19-58(35)46(67)37-16-11-20-59(37)47(68)39(28(3)4)56-40(61)31(49)23-30-24-50-26-51-30/h6-8,12-13,24,26-28,31-39,60H,9-11,14-23,25,49H2,1-5H3,(H,50,51)(H,52,65)(H,5... | AAKOUDCUEOGQGN-FECDPLHUSA-N | CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CC1=CN=CN1)C(C)C)C(C)C)C(O)=O | C48H71N11O11S | null | null | (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-4-(methylsulfanyl)butanoic acid | null | null | null |
InChI=1S/C6H13NO5.ClH/c7-2-6(11)5(10)4(9)3(8)1-12-6;/h3-5,8-11H,1-2,7H2;1H/t3-,4-,5+,6-;/m1./s1 | AAKQAYYDUWEMSL-PVCLPBLSSA-N | Cl.NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O | C6H14ClNO5 | null | null | (2R,3S,4R,5R)-2-(aminomethyl)oxane-2,3,4,5-tetrol hydrochloride | null | null | null |
InChI=1S/C33H36N4O3/c1-40-18-8-17-35-22-26(29-13-5-6-14-30(29)35)23-36(27-15-16-27)33(39)31-20-34-21-32(38)37(31)28-12-7-11-25(19-28)24-9-3-2-4-10-24/h2-7,9-14,19,22,27,31,34H,8,15-18,20-21,23H2,1H3 | AAKRUPMVABGOEU-UHFFFAOYSA-N | COCCCN1C=C(CN(C2CC2)C(=O)C2CNCC(=O)N2C2=CC(=CC=C2)C2=CC=CC=C2)C2=CC=CC=C12 | C33H36N4O3 | COCCCN1C=C(CN(C2CC2)C(=O)C2CNCC(=O)N2C2=CC(=CC=C2)C2=CC=CC=C2)C2=CC=CC=C12 | N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-6-oxo-1-(3-phenylphenyl)piperazine-2-carboxamide | 1-{[1,1'-biphenyl]-3-yl}-N-cyclopropyl-N-{[1-(3-methoxypropyl)-1H-indol-3-yl]methyl}-6-oxopiperazine-2-carboxamide | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0000041","CHEMONTID:0001878","CHEMONTID:0004196","CHEMONTID:0004197","CHEMONTID:0000060","CHEMONTID:0002316","CHEMONTID:0002257","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0000160","CHEMONTID:0002228","CHEMONTID:000... | {"wo":1,"us":1} | null |
InChI=1S/C21H23FN6/c22-17-2-1-3-18(13-17)27-21-26-11-7-19(28-21)16-6-10-25-20(12-16)24-9-5-15-4-8-23-14-15/h1-3,6-7,10-13,15,23H,4-5,8-9,14H2,(H,24,25)(H,26,27,28) | AAKSCMNFSOFJPP-UHFFFAOYSA-N | FC1=CC=CC(NC2=NC=CC(=N2)C2=CC=NC(NCCC3CCNC3)=C2)=C1 | C21H23FN6 | null | null | N-(3-fluorophenyl)-4-(2-{[2-(pyrrolidin-3-yl)ethyl]amino}pyridin-4-yl)pyrimidin-2-amine | null | null | null |
InChI=1S/C23H24BrClN6O4/c1-6-34-22-20(24)21(26-29(22)3)14-11-16(25)19(10-13(14)2)35-12-15-17(8-7-9-18(15)33-5)31-23(32)30(4)27-28-31/h7-11H,6,12H2,1-5H3 | AAKSIXKHTOCSLM-UHFFFAOYSA-N | CCOC1=C(Br)C(=NN1C)C1=CC(Cl)=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1C | C23H24BrClN6O4 | null | null | 1-(2-{[4-(4-bromo-5-ethoxy-1-methyl-1H-pyrazol-3-yl)-2-chloro-5-methylphenoxy]methyl}-3-methoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C7H14N3S.3C6H5.Sn/c1-5(2)4-6(3)9-10-7(8)11;3*1-2-4-6-5-3-1;/h5H,4,8H2,1-3H3;3*1-5H;/q4*-1;+4 | AAKSXFBUUGSZRO-UHFFFAOYSA-N | CC(C)CC(C)=[N]1[N-]C(N)=[S][Sn+4]1([C-]1=CC=CC=C1)([C-]1=CC=CC=C1)[C-]1=CC=CC=C1 |c:9,15,17,22,24,29,31,t:13,20,27,(5.52,12.58,;4.29,11.87,;4.29,10.45,;3.06,12.58,;1.83,11.87,;.6,12.58,;1.83,10.45,;.31,9.32,;.83,7.6,;,6.45,;2.69,7.6,;3.29,9.32,;5.75,10.74,;7.09,9.97,;8.42,10.74,;8.42,12.28,;7.09,13.05,;5.75,12.28,;3.83... | C25H29N3SSn | null | null | null | null | null | null |
InChI=1S/C24H27F2NS2/c1-16-6-4-8-21(12-16)27-24(29-23-9-5-7-17(2)18(23)3)10-11-28-22-14-19(25)13-20(26)15-22/h4,6,8,10-15,17-18,23H,5,7,9H2,1-3H3/b11-10-,27-24? | AAKXFLMFVQDSRS-JXEUCXPTSA-N | CC1CCCC(SC(\C=C/SC2=CC(F)=CC(F)=C2)=NC2=CC(C)=CC=C2)C1C | C24H27F2NS2 | null | null | (2Z)-3-[(3,5-difluorophenyl)sulfanyl]-1-[(2,3-dimethylcyclohexyl)sulfanyl]-N-(3-methylphenyl)prop-2-en-1-imine | null | null | null |
InChI=1S/C13H23N3O/c14-10-1-3-11(4-2-10)16-7-9-5-6-15-13(17)12(9)8-16/h9-12H,1-8,14H2,(H,15,17) | AAKXKLMMJNTKCZ-UHFFFAOYSA-N | NC1CCC(CC1)N1CC2CCNC(=O)C2C1 | C13H23N3O | NC1CCC(CC1)N1CC2CCNC(=O)C2C1 | null | 2-(4-aminocyclohexyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-4-one | null | null | null |
InChI=1S/C56H37N5S/c1-5-17-39(18-6-1)47-36-49(59-55(57-47)41-21-9-3-10-22-41)44-33-43(38-29-31-46(32-30-38)61-51-25-13-15-27-53(51)62-54-28-16-14-26-52(54)61)34-45(35-44)50-37-48(40-19-7-2-8-20-40)58-56(60-50)42-23-11-4-12-24-42/h1-37H | AAKXXEHCHZXNAI-UHFFFAOYSA-N | C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=CC=C3)C4=CC(=CC(=C4)C5=CC=C(C=C5)N6C7=CC=CC=C7SC8=CC=CC=C86)C9=NC(=NC(=C9)C1=CC=CC=C1)C1=CC=CC=C1 | C56H37N5S | C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=CC=C3)C4=CC(=CC(=C4)C5=CC=C(C=C5)N6C7=CC=CC=C7SC8=CC=CC=C86)C9=NC(=NC(=C9)C1=CC=CC=C1)C1=CC=CC=C1 | 10-[4-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenothiazine | 10-[3',5'-bis(2,6-diphenylpyrimidin-4-yl)-[1,1'-biphenyl]-4-yl]-10H-phenothiazine | null | null | null |
InChI=1S/C19H42O6Si2/c1-18(2,3)26(8,9)23-13-15(25-27(10,11)19(4,5)6)14-12-22-17(21-7)16(20)24-14/h14-17,20H,12-13H2,1-11H3/t14-,15+,16-,17+/m1/s1 | AAKYDUDFYOFXRS-TWMKSMIVSA-N | CC(C)(C)[Si](C)(C)OC[C@@H]([C@H]1CO[C@@H]([C@@H](O1)O)OC)O[Si](C)(C)C(C)(C)C | C19H42O6Si2 | CC(C)(C)[Si](C)(C)OCC(C1COC(C(O1)O)OC)O[Si](C)(C)C(C)(C)C | (2R,3S,6R)-6-[(1S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3-methoxy-1,4-dioxan-2-ol | (2R,3S,6R)-3-methoxy-6-[(5S)-2,2,3,3,8,8,9,9-octamethyl-4,7-dioxa-3,8-disiladecan-5-yl]-1,4-dioxan-2-ol | {"alternativeParents":["CHEMONTID:0004479","CHEMONTID:0003200","CHEMONTID:0001092","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0001656","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001313","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic compounds","subclas... | null | null |
InChI=1S/C24H15Cl2F6N3O3S/c1-12-19(22(35-38-12)20-16(25)5-3-6-17(20)26)24(37)34-18-7-2-4-15(21(18)27)23(36)33-13-8-10-14(11-9-13)39(28,29,30,31)32/h2-11H,1H3,(H,33,36)(H,34,37) | AALGMMSGYKXNSV-UHFFFAOYSA-N | CC1=C(C(=O)NC2=C(F)C(=CC=C2)C(=O)NC2=CC=C(C=C2)[S](F)(F)(F)(F)F)C(=NO1)C1=C(Cl)C=CC=C1Cl | C24H15Cl2F6N3O3S | null | null | 3-(2,6-dichlorophenyl)-N-(2-fluoro-3-{[4-(pentafluoro-λ⁶-sulfanyl)phenyl]carbamoyl}phenyl)-5-methyl-1,2-oxazole-4-carboxamide | null | null | null |
InChI=1S/C23H32ClN3O6S2/c1-4-5-6-9-23(2,3)33-22(28)27-34(29,30)19-13-20-18(12-17(19)24)25-21(26-35(20,31)32)16-11-14-7-8-15(16)10-14/h7-8,12-16,21,25-26H,4-6,9-11H2,1-3H3,(H,27,28) | AALGZMPNSATVQW-UHFFFAOYSA-N | CCCCCC(C)(C)OC(=O)N[S](=O)(=O)C1=C(Cl)C=C2NC(N[S](=O)(=O)C2=C1)C1CC2CC1C=C2 | C23H32ClN3O6S2 | null | null | 2-methylheptan-2-yl N-[(3-{bicyclo[2.2.1]hept-5-en-2-yl}-6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazin-7-yl)sulfonyl]carbamate | null | null | null |
InChI=1S/C50H31NO2/c1-2-9-44-34(6-1)20-21-47-50(44)45-10-3-4-11-46(45)51(47)43-8-5-7-37(29-43)32-12-14-33(15-13-32)40-26-41(38-18-16-35-22-24-52-48(35)30-38)28-42(27-40)39-19-17-36-23-25-53-49(36)31-39/h1-31H | AALLJWFALVUKLB-UHFFFAOYSA-N | O1C=CC2=CC=C(C=C12)C1=CC(=CC(=C1)C1=CC=C(C=C1)C1=CC=CC(=C1)N1C2=CC=CC=C2C2=C1C=CC1=CC=CC=C21)C1=CC=C2C=COC2=C1 | C50H31NO2 | O1C=CC2=CC=C(C=C12)C1=CC(=CC(=C1)C1=CC=C(C=C1)C1=CC=CC(=C1)N1C2=CC=CC=C2C2=C1C=CC1=CC=CC=C21)C1=CC=C2C=COC2=C1 | null | 7-{4'-[3,5-bis(1-benzofuran-6-yl)phenyl]-[1,1'-biphenyl]-3-yl}-7H-benzo[c]carbazole | null | null | null |
InChI=1S/C42H26O/c1-2-16-30-27(12-1)13-10-22-31(30)28-14-9-15-29(26-28)40-32-17-3-5-19-34(32)41(35-20-6-4-18-33(35)40)37-23-11-25-39-42(37)36-21-7-8-24-38(36)43-39/h1-26H/i7D,8D,11D,21D,23D,24D,25D | AALLLYBFFWLFTC-DMMRJBGCSA-N | [2H]C1=C(C(=C2C(=C1[2H])C3=C(C(=C(C(=C3O2)[2H])[2H])[2H])C4=C5C=CC=CC5=C(C6=CC=CC=C64)C7=CC=CC(=C7)C8=CC=CC9=CC=CC=C98)[2H])[2H] | C42H26O | C1=CC=C2C(=C1)C=CC=C2C3=CC(=CC=C3)C4=C5C=CC=CC5=C(C6=CC=CC=C64)C7=C8C9=CC=CC=C9OC8=CC=C7 | 1,2,3,4,6,7,8-heptadeuterio-9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran | 3-{10-[3-(naphthalen-1-yl)phenyl]anthracen-9-yl}(²H₇)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene | null | null | null |
InChI=1S/C42H26O/c1-2-16-30-27(12-1)13-10-22-31(30)28-14-9-15-29(26-28)40-32-17-3-5-19-34(32)41(35-20-6-4-18-33(35)40)37-23-11-25-39-42(37)36-21-7-8-24-38(36)43-39/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,21D,22D,23D,24D,25D,26D | AALLLYBFFWLFTC-YHARCVNCSA-N | [2H]C1=CC2=C(C=C1[2H])C(=C1C=C([2H])C([2H])=CC1=C2C1=C([2H])C(=C([2H])C([2H])=C1)C1=C([2H])C([2H])=C([2H])C2=C1C=C([2H])C([2H])=C2[2H])C1=C2C(OC3=C([2H])C([2H])=C([2H])C([2H])=C23)=C([2H])C([2H])=C1[2H] | C42H26O | null | null | 3-(10-{3-[(2,3,4,5,6,7-²H₆)naphthalen-1-yl](2,4,5-²H₃)phenyl}(2,3,6,7-²H₄)anthracen-9-yl)(²H₇)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene | null | null | null |
InChI=1S/C40H24N2/c1-2-13-33(36-24-30-11-5-21-41-39(30)40-35(36)14-6-22-42-40)31(12-1)28-9-4-10-29(23-28)32-19-17-27-16-15-25-7-3-8-26-18-20-34(32)38(27)37(25)26/h1-24H/i3D,5D,6D,7D,8D,11D,14D,15D,16D,17D,18D,19D,20D,21D,22D,24D | AALOLFFQGUDCDN-OOTOFYHESA-N | [2H]C1=NC2=C3N=C([2H])C([2H])=C([2H])C3=C(C([2H])=C2C([2H])=C1[2H])C1=C(C=CC=C1)C1=CC=CC(=C1)C1=C2C([2H])=C([2H])C3=C([2H])C([2H])=C([2H])C4=C([2H])C([2H])=C(C([2H])=C1[2H])C2=C34 | C40H24N2 | null | null | 5-{3'-[(2,3,4,5,6,7,8,9,10-²H₉)pyren-1-yl]-[1,1'-biphenyl]-2-yl}(²H₇)-1,10-phenanthroline | null | null | null |
InChI=1S/C16H15ClF2N4O4S/c1-2-28(25,26)9-3-4-10(17)21-12(9)22-8-16(5-6-16)13-20-7-11(27-14(18)19)23(13)15(22)24/h3-4,7,14H,2,5-6,8H2,1H3 | AALRMCFWCUJXRU-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C(Cl)C=C1)N1CC2(CC2)C2=NC=C(OC(F)F)N2C1=O | C16H15ClF2N4O4S | null | null | 6'-[6-chloro-3-(ethanesulfonyl)pyridin-2-yl]-3'-(difluoromethoxy)-6',7'-dihydro-5'H-spiro[cyclopropane-1,8'-imidazo[1,2-c]pyrimidin]-5'-one | null | null | null |
InChI=1S/C25H26N6O3S/c1-15-10-16(2)31(29-15)13-21(35)30-9-5-7-18(12-30)25-28-20(14-34-25)27-24(33)22-23(32)19-8-4-3-6-17(19)11-26-22/h3-4,6,8,10-11,14,18,32H,5,7,9,12-13H2,1-2H3,(H,27,33) | AALSQBWQTLHBLB-UHFFFAOYSA-N | CC1=NN(CC(=S)N2CCCC(C2)C2=NC(NC(=O)C3=C(O)C4=C(C=CC=C4)C=N3)=CO2)C(C)=C1 | C25H26N6O3S | null | null | N-(2-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethanethioyl]piperidin-3-yl}-1,3-oxazol-4-yl)-4-hydroxyisoquinoline-3-carboxamide | null | null | null |
InChI=1S/C23H12F3N3O3S/c24-14-2-1-12(18(25)6-14)10-29-11-17(23(31)32)22(30)16-7-19(26)15(8-20(16)29)13(9-27)5-21-28-3-4-33-21/h1-8,11H,10H2,(H,31,32) | AALVJTBQDIQTEV-UHFFFAOYSA-N | OC(=O)C1=CN(CC2=C(F)C=C(F)C=C2)C2=CC(C(=CC3=NC=CS3)C#N)=C(F)C=C2C1=O | C23H12F3N3O3S | null | null | 7-[1-cyano-2-(1,3-thiazol-2-yl)eth-1-en-1-yl]-1-[(2,4-difluorophenyl)methyl]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid | null | null | null |
InChI=1S/C24H24BrN5O2S2/c1-4-21-26-23(33-3)22(34-21)15-10-11-20(18(25)12-15)32-13-17-16(14-8-9-14)6-5-7-19(17)30-24(31)29(2)27-28-30/h5-7,10-12,14H,4,8-9,13H2,1-3H3 | AALXMGGAXNQXKU-UHFFFAOYSA-N | CCC1=NC(SC)=C(S1)C1=CC(Br)=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1 | C24H24BrN5O2S2 | null | null | 1-[2-({2-bromo-4-[2-ethyl-4-(methylsulfanyl)-1,3-thiazol-5-yl]phenoxy}methyl)-3-cyclopropylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C44H39N3/c1-42(2)31-18-10-12-20-37(31)46(28-16-8-7-9-17-28)39-26-33-29(24-35(39)42)30-25-36-40(27-34(30)44(33,5)6)47(41-22-14-15-23-45-41)38-21-13-11-19-32(38)43(36,3)4/h7-27H,1-6H3 | AALXUOYCHZCDNQ-UHFFFAOYSA-N | CC1(C)C2=CC3=C(C=C2C2=CC4=C(C=C12)N(C1=CC=CC=N1)C1=CC=CC=C1C4(C)C)C(C)(C)C1=CC=CC=C1N3C1=CC=CC=C1 | C44H39N3 | null | null | 5,5,16,16,27,27-hexamethyl-12-phenyl-20-(pyridin-2-yl)-12,20-diazaheptacyclo[15.12.0.0²,¹⁵.0⁴,¹³.0⁶,¹¹.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(29),2,4(13),6,8,10,14,17,19(28),21,23,25-dodecaene | null | null | null |
InChI=1S/C25H23ClN2O/c1-3-4-6-10-20-14-15-23(24(26)17-20)25(19(2)21-11-9-16-27-18-21)28-29-22-12-7-5-8-13-22/h5,7-9,11-19H,3-4H2,1-2H3 | AALZUWQCBZMYRN-UHFFFAOYSA-N | CCCC#CC1=CC(Cl)=C(C=C1)C(=NOC1=CC=CC=C1)C(C)C1=CN=CC=C1 | C25H23ClN2O | null | null | {1-[2-chloro-4-(pent-1-yn-1-yl)phenyl]-2-(pyridin-3-yl)propylidene}(phenoxy)amine | null | null | null |
InChI=1S/C26H40Si.2CH3.Zr/c1-16(2)24-13-10-17(3)14-25(24)22-11-12-23(15-22)27(8,9)26-20(6)18(4)19(5)21(26)7;;;/h11-12,15-17,24-25H,10,13-14H2,1-9H3;2*1H3;/q-2;2*-1;+4 | AAMDVXLZGCMIPE-UHFFFAOYSA-N | [Zr+4]123456789([C]%10(C)=[C]1([C]2(=[C]3(C)[C-]4%10[Si](C)(C)[C]51=[CH]6[C-]7(C2CC(CCC2C(C)C)C)[CH]8=[CH]91)C)C)([CH3-])[CH3-] |c:34,(7.51,8.95,;7.41,1.42,;7.41,,;11.07,3.55,;8.76,4.9,;6.06,4.9,;6.42,3.52,;3.74,3.55,;1.81,8.85,;,9.9,;1.81,13.38,;3.94,14.36,;7.6,16.48,;11.27,14.36,;12.5,15.07,;12.5,16.6,;13.83,17.37,;1... | C28H46SiZr | [Zr+4]123456789([C]%10(C)=[C]1([C]2(=[C]3(C)[C-]4%10[Si](C)(C)[C]51=[CH]6[C-]7(C2CC(CCC2C(C)C)C)[CH]8=[CH]91)C)C)([CH3-])[CH3-] | null | 1,1-dimethanuidyl-7,7,9,10,11,12-hexamethyl-3-[5-methyl-2-(propan-2-yl)cyclohexyl]-7-sila-1-zirconaundecacyclo[6.4.0.0¹,³.0¹,⁴.0¹,⁵.0¹,⁶.0¹,⁹.0¹,¹⁰.0¹,¹¹.0²,⁶.0⁸,¹²]dodeca-2(6),4,9,11-tetraene-1,1,1,1-tetrakis(ylium)-3,8-diuide | null | null | null |
InChI=1S/C55H89N17O18/c1-23(2)40(52(87)66-30(10)47(82)70-37(54(89)90)21-32-14-16-33(73)17-15-32)72-53(88)41(24(3)4)71-48(83)31(11)63-44(79)27(7)64-49(84)34(13-12-20-60-55(58)59)67-45(80)29(9)65-50(85)35(18-19-38(57)74)68-51(86)36(22-39(75)76)69-46(81)28(8)62-43(78)26(6)61-42(77)25(5)56/h14-17,23-31,34-37,40-41,73H,12-1... | AAMFGDPKEONDKE-IYIBUCOYSA-N | CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O | C55H89N17O18 | null | null | (3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]propanamido]propanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}but... | null | null | null |
InChI=1S/C22H13F8N5O3/c1-34-20(36)35(33-32-34)15-6-2-4-12(21(25,26)27)11(15)10-37-17-7-3-5-14(31-17)18-13(23)8-9-16(19(18)24)38-22(28,29)30/h2-9H,10H2,1H3 | AAMFPYJIQSEAPD-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=CC=CC(=N2)C2=C(F)C(OC(F)(F)F)=CC=C2F)C(=CC=C1)C(F)(F)F | C22H13F8N5O3 | null | null | 1-{2-[({6-[2,6-difluoro-3-(trifluoromethoxy)phenyl]pyridin-2-yl}oxy)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C19H13BrF3N3O/c1-11-17(8-12-2-4-13(21)5-3-12)26(19(20)25-11)18-15(22)9-14(10-16(18)23)27-7-6-24/h2-5,9-10H,7-8H2,1H3 | AAMOPESPUNUUKY-UHFFFAOYSA-N | CC1=C(CC2=CC=C(F)C=C2)N(C(Br)=N1)C1=C(F)C=C(OCC#N)C=C1F | C19H13BrF3N3O | null | null | 2-(4-{2-bromo-5-[(4-fluorophenyl)methyl]-4-methyl-1H-imidazol-1-yl}-3,5-difluorophenoxy)acetonitrile | null | null | null |
InChI=1S/C16H13F5N2O2S/c1-2-7-26(24,25)13-9-22-6-5-11(13)14(17)15(18)12-4-3-10(8-23-12)16(19,20)21/h3-6,8-9H,2,7H2,1H3 | AAMUCDBOSFBCBO-UHFFFAOYSA-N | CCC[S](=O)(=O)C1=CN=CC=C1C(F)=C(F)C1=CC=C(C=N1)C(F)(F)F | C16H13F5N2O2S | null | null | 4-{1,2-difluoro-2-[5-(trifluoromethyl)pyridin-2-yl]ethenyl}-3-(propane-1-sulfonyl)pyridine | null | null | null |
InChI=1S/C18H18BrFN2O5S2/c1-4-9-22-18(23)14(15(27-29(3,24)25)17(21-22)26-5-2)13-12-10(20)7-6-8-11(12)28-16(13)19/h6-8H,4-5,9H2,1-3H3 | AAMWHSBYHXNLOT-UHFFFAOYSA-N | CCCN1N=C(OCC)C(O[S](C)(=O)=O)=C(C2=C(Br)SC3=CC=CC(F)=C23)C1=O | C18H18BrFN2O5S2 | null | null | 5-(2-bromo-4-fluoro-1-benzothiophen-3-yl)-3-ethoxy-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl methanesulfonate | null | null | null |
InChI=1S/C8H4Cl2F3N5OS/c9-7(10)20(14)3-1-2-15-4(16-3)5-17-6(19-18-5)8(11,12)13/h1-2,7,14H | AANBAHVPBQGTOH-UHFFFAOYSA-N | FC(F)(F)C1=NC(=NO1)C1=NC=CC(=N1)[S](=N)C(Cl)Cl | C8H4Cl2F3N5OS | null | null | S-(dichloromethyl)-S-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-4-yl}-λ⁴-sulfanimine | null | null | null |
InChI=1S/C13H18N2O2.ClH/c1-2-17-11-7-5-10(6-8-11)15-13(16)12-4-3-9-14-12;/h5-8,12,14H,2-4,9H2,1H3,(H,15,16);1H/t12-;/m1./s1 | AANKKWFMNOEBIR-UTONKHPSSA-N | Cl.CCOC1=CC=C(NC(=O)[C@H]2CCCN2)C=C1 | C13H19ClN2O2 | null | null | (2R)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide hydrochloride | null | null | null |
InChI=1S/C27H34N2O5/c1-5-7-21-15-19(3)23(20(4)16-21)24-25(30)27(9-11-28(12-10-27)33-13-6-2)29(26(24)31)34-18-22-8-14-32-17-22/h6,15-16,22,30H,2,8-14,17-18H2,1,3-4H3 | AANLAVXXYMGNMF-UHFFFAOYSA-N | CC#CC1=CC(C)=C(C2=C(O)C3(CCN(CC3)OCC=C)N(OCC3CCOC3)C2=O)C(C)=C1 | C27H34N2O5 | null | null | 3-[2,6-dimethyl-4-(prop-1-yn-1-yl)phenyl]-4-hydroxy-1-[(oxolan-3-yl)methoxy]-8-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one | null | null | null |
InChI=1S/C21H20FN3O4/c22-14-3-1-12(2-4-14)16-5-6-18-25(16)20(27)21(29-18)10-15(11-21)28-17-9-13(19(23)26)7-8-24-17/h1-4,7-9,15-16,18H,5-6,10-11H2,(H2,23,26)/t15-,16-,18+,21-/m0/s1 | AANPUZWQNOTPIL-OAZVVGOESA-N | [H][C@@]12CC[C@H](N1C(=O)[C@@]1(C[C@@H](C1)OC1=CC(=CC=N1)C(N)=O)O2)C1=CC=C(F)C=C1 | C21H20FN3O4 | [H]C12CCC(N1C(=O)C1(CC(C1)OC1=CC(=CC=N1)C(N)=O)O2)C1=CC=C(F)C=C1 | null | 2-[(1r,3r,5'S,7'aR)-5'-(4-fluorophenyl)-tetrahydro-3'H-spiro[cyclobutane-1,2'-pyrrolo[2,1-b][1,3]oxazol]-3'-oneoxy]pyridine-4-carboxamide | null | null | null |
InChI=1S/C14H15F2N5O/c1-7(15)12-19-13(17)21-14(20-12)18-10-4-5-22-11-3-2-8(16)6-9(10)11/h2-3,6-7,10H,4-5H2,1H3,(H3,17,18,19,20,21)/t7-,10-/m1/s1 | AANWNGQZHKIWTI-GMSGAONNSA-N | C[C@@H](F)C1=NC(N[C@@H]2CCOC3=CC=C(F)C=C23)=NC(N)=N1 | C14H15F2N5O | CC(F)C1=NC(NC2CCOC3=CC=C(F)C=C23)=NC(N)=N1 | null | N2-[(4R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl]-6-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine | null | null | null |
InChI=1S/C28H33F2N5O3S/c1-34-13-10-21(20(30)17-34)32-23-7-5-12-35-25(14-18-8-9-18)22(33-28(23)35)6-4-11-31-24-15-19(29)27(39(3,36)37)16-26(24)38-2/h5,7,12,15-16,18,20-21,31-32H,8-11,13-14,17H2,1-3H3 | AAOBCLADUVXBPY-UHFFFAOYSA-N | COC1=C(NCC#CC2=C(CC3CC3)N3C=CC=C(NC4CCN(C)CC4F)C3=N2)C=C(F)C(=C1)[S](C)(=O)=O | C28H33F2N5O3S | null | null | N-[3-(cyclopropylmethyl)-2-{3-[(5-fluoro-4-methanesulfonyl-2-methoxyphenyl)amino]prop-1-yn-1-yl}imidazo[1,2-a]pyridin-8-yl]-3-fluoro-1-methylpiperidin-4-amine | null | null | null |
InChI=1S/C18H11F10O2P.5CO.W/c1-18(2,3)31-29-16(4-6(19)10(23)14(27)11(24)7(4)20)17(30-31)5-8(21)12(25)15(28)13(26)9(5)22;5*1-2;/h16-17H,1-3H3;;;;;;/t16-,17-;;;;;;/m1....../s1 | AAOBXANNIVNUTM-LFACDNKJSA-N | CC(C)(C)[P]1(O[C@@H]([C@H](O1)C1=C(F)C(F)=C(F)C(F)=C1F)C1=C(F)C(F)=C(F)C(F)=C1F)[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O] |r,wU:7.9,wD:4.3,6.21,c:10,18,22,30,t:14,26,@@:4,(8.26,5.22,;7.99,6.61,;6.6,6.37,;7.08,7.7,;9.08,7.52,;10.48,8.55,;11.81,7.52,;11.27,5.94,;9.56,5.94,;15.21,3.73,;15.21,2.19,;13.98,1.48,;16.55,1.42,;16.55... | C23H11F10O7PW | CC(C)(C)P1OC(C(O1)C2=C(C(=C(C(=C2F)F)F)F)F)C3=C(C(=C(C(=C3F)F)F)F)F.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[W] | (4R,5R)-2-tert-butyl-4,5-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-dioxaphospholane;carbon monoxide;tungsten | (4R,5R)-2-tert-butyl-4,5-bis(2,3,4,5,6-pentafluorophenyl)-2-[pentakis(hydroxymethyl)tungstenio]-1,3,2λ⁵-dioxaphospholan-2-yl | null | null | null |
InChI=1S/C13H14FN3/c14-10-8-11-12(16-9-10)2-1-3-13(11)17-6-4-15-5-7-17/h1-3,8-9,15H,4-7H2 | AAOCNHZOCZIWKA-UHFFFAOYSA-N | C1CN(CCN1)C2=CC=CC3=C2C=C(C=N3)F | C13H14FN3 | C1CN(CCN1)C2=CC=CC3=C2C=C(C=N3)F | 3-fluoro-5-piperazin-1-ylquinoline | 3-fluoro-5-(piperazin-1-yl)quinoline | {"alternativeParents":["CHEMONTID:0004403","CHEMONTID:0000053","CHEMONTID:0003901","CHEMONTID:0000089","CHEMONTID:0002448","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003359","intermediateNodes":[... | {"ep":1,"hn":1,"nl":2,"no":1,"us":4,"wo":1} | null |
InChI=1S/C9H9BrF3NO/c1-8(2,9(11,12)13)15-7-4-3-6(10)5-14-7/h3-5H,1-2H3 | AAOGIYPSELNHPJ-UHFFFAOYSA-N | CC(C)(C(F)(F)F)OC1=NC=C(C=C1)Br | C9H9BrF3NO | CC(C)(C(F)(F)F)OC1=NC=C(C=C1)Br | 5-bromo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine | 5-bromo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxy]pyridine | null | null | null |
InChI=1S/C24H33N3O4S/c1-26(32(29,30)23-11-7-4-8-12-23)19-21(20-9-5-3-6-10-20)13-16-27-17-14-22(15-18-27)25-24(28)31-2/h3-12,21-22H,13-19H2,1-2H3,(H,25,28) | AAOGRFLITNLSTM-UHFFFAOYSA-N | COC(=O)NC1CCN(CCC(CN(C)[S](=O)(=O)C2=CC=CC=C2)C2=CC=CC=C2)CC1 | C24H33N3O4S | COC(=O)NC1CCN(CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C2=CC=CC=C2)CC1 | methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]carbamate | methyl N-{1-[4-(N-methylbenzenesulfonamido)-3-phenylbutyl]piperidin-4-yl}carbamate | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0001585","CHEMONTID:0004787","CHEMONTID:0003137","CHEMONTID:0002239","CHEMONTID:0000364","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents... | {"wo":1,"ep":2,"ca":1,"us":1} | null |
InChI=1S/C35H76N2.2CH2O2/c1-7-9-11-13-15-20-24-28-32-36(3,4)34-30-26-22-18-17-19-23-27-31-35-37(5,6)33-29-25-21-16-14-12-10-8-2;2*2-1-3/h7-35H2,1-6H3;2*1H,(H,2,3)/q+2;;/p-2 | AAOJYXLIACWYSH-UHFFFAOYSA-L | [O-]C=O.[O-]C=O.CCCCCCCCCC[N+](C)(C)CCCCCCCCCCC[N+](C)(C)CCCCCCCCCC | C37H78N2O4 | null | null | decyl[11-(decyldimethylazaniumyl)undecyl]dimethylazanium diformate | null | null | null |
InChI=1S/C21H15NO3S/c1-22-12-13-26-18(22)9-5-4-8-17-19(23)16-11-10-14-6-2-3-7-15(14)20(16)25-21(17)24/h2-13H,1H3 | AAOKKQGHAMFCBG-UHFFFAOYSA-N | CN1C=CSC1=CC=CC=C1C(=O)OC2=C3C=CC=CC3=CC=C2C1=O | C21H15NO3S | null | null | 3-[4-(3-methyl-2,3-dihydro-1,3-thiazol-2-ylidene)but-2-en-1-ylidene]-2H,3H,4H-naphtho[1,2-b]pyran-2,4-dione | null | null | null |
InChI=1S/C26H19F2N9O/c1-14-5-18(11-30-10-14)36-25-31-12-23(15-3-4-19(27)16(6-15)9-29)37(25)24(33-26(36)38)32-22-7-17-13-35(2)34-21(17)8-20(22)28/h3-8,10-11,13,23H,12H2,1-2H3,(H,32,33,38)/t23-/m1/s1 | AAOLPVRTXYKHGY-HSZRJFAPSA-N | CN1C=C2C=C(NC3=NC(=O)N(C4=NC[C@@H](N34)C3=CC(C#N)=C(F)C=C3)C3=CN=CC(C)=C3)C(F)=CC2=N1 | C26H19F2N9O | null | null | 2-fluoro-5-[(6S)-4-[(6-fluoro-2-methyl-2H-indazol-5-yl)amino]-1-(5-methylpyridin-3-yl)-2-oxo-1H,2H,6H,7H-imidazo[1,2-a][1,3,5]triazin-6-yl]benzonitrile | null | null | null |
InChI=1S/C22H14Cl3N5O2/c23-16-5-2-13(29-21(31)12-1-4-17(24)18(25)9-12)10-15(16)22(32)30-14-3-6-19(28-11-14)20-26-7-8-27-20/h1-11H,(H,26,27)(H,29,31)(H,30,32) | AAOPVHYITZNPEN-UHFFFAOYSA-N | ClC1=CC=C(NC(=O)C2=CC(Cl)=C(Cl)C=C2)C=C1C(=O)NC1=CC=C(N=C1)C1=NC=CN1 | C22H14Cl3N5O2 | O=C(Nc1ccc(Cl)c(C(=O)Nc2ccc(-c3ncc[nH]3)nc2)c1)c1ccc(Cl)c(Cl)c1 | 3,4-dichloro-N-[4-chloro-3-[[6-(1H-imidazol-2-yl)pyridin-3-yl]carbamoyl]phenyl]benzamide | 2-chloro-5-(3,4-dichlorobenzamido)-N-[6-(1H-imidazol-2-yl)pyridin-3-yl]benzamide | {"alternativeParents":["CHEMONTID:0003098","CHEMONTID:0003099","CHEMONTID:0003100","CHEMONTID:0000178","CHEMONTID:0002564","CHEMONTID:0000321","CHEMONTID:0000089","CHEMONTID:0001030","CHEMONTID:0003888","CHEMONTID:0000078","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000394... | null | null |
InChI=1S/C16H9ClF2N2O5/c17-5-1-2-6-24-16(23)12-10(14(22)26-16)3-4-11(19)13(12)25-15-20-7-9(18)8-21-15/h3-4,7-8,23H,2,6H2 | AAOQVDUZZWXSPS-UHFFFAOYSA-N | OC1(OCCC#CCl)OC(=O)C2=CC=C(F)C(OC3=NC=C(F)C=N3)=C12 | C16H9ClF2N2O5 | null | null | 3-[(4-chlorobut-3-yn-1-yl)oxy]-5-fluoro-4-[(5-fluoropyrimidin-2-yl)oxy]-3-hydroxy-1,3-dihydro-2-benzofuran-1-one | null | null | null |
InChI=1S/C12H22N4O6/c13-4-2-1-3-7(14)11(21)16-8(5-9(17)18)12(22)15-6-10(19)20/h7-8H,1-6,13-14H2,(H,15,22)(H,16,21)(H,17,18)(H,19,20)/t7-,8-/m0/s1 | AAORVPFVUIHEAB-YUMQZZPRSA-N | C(CCN)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)N | C12H22N4O6 | C(CCN)CC(C(=O)NC(CC(=O)O)C(=O)NCC(=O)O)N | (3S)-4-(carboxymethylamino)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoic acid | (3S)-3-[(carboxymethyl)carbamoyl]-3-[(2S)-2,6-diaminohexanamido]propanoic acid | null | {"ca":96,"cn":1,"ep":4,"us":2,"wo":4} | null |
InChI=1S/C22H31NO2S/c1-4-23(5-2)26(25)16-7-9-17-15(14-16)6-8-19-18(17)12-13-22(3)20(19)10-11-21(22)24/h7,9,14,18-20H,4-6,8,10-13H2,1-3H3/t18-,19-,20+,22+,26-/m1/s1 | AAOVCPBNMNYBID-LPJTUYRFSA-N | [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(C=C3CC[C@@]21[H])[S@@](=O)N(CC)CC | C22H31NO2S | null | null | (R,3aS,3bR,9bS,11aS)-N,N-diethyl-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7-sulfinamide | null | null | null |
InChI=1S/C30H31F6NO2/c1-4-25-26(7-5-6-20-14-22(29(31,32)33)16-23(15-20)30(34,35)36)37-27(21-10-11-21)18(2)28(25)39-17-19-8-12-24(38-3)13-9-19/h8-9,12-16,21H,4-7,10-11,17H2,1-3H3 | AAOXAJVJPHOEGO-UHFFFAOYSA-N | CCC1=C(OCC2=CC=C(OC)C=C2)C(C)=C(N=C1CCCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1CC1 | C30H31F6NO2 | null | null | 2-{3-[3,5-bis(trifluoromethyl)phenyl]propyl}-6-cyclopropyl-3-ethyl-4-[(4-methoxyphenyl)methoxy]-5-methylpyridine | null | null | null |
InChI=1S/C9H8N4O/c1-7(14)8-2-3-9(11-4-8)13-6-10-5-12-13/h2-6H,1H3 | AAPAFUQJDLYDQO-UHFFFAOYSA-N | CC(=O)C1=CN=C(C=C1)N2C=NC=N2 | C9H8N4O | CC(=O)C1=CN=C(C=C1)N2C=NC=N2 | 1-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone | 1-[6-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]ethan-1-one | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003671","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Pyridyl-1,2,4-triazole","Aryl alkyl ketone","Aryl ketone","Azole","Triazole","1,2,4-triazole","H... | {"in":1,"jp":4,"wo":1,"cn":1,"ep":2,"us":5} | null |
InChI=1S/C19H15N3O3/c23-22(24)16-9-4-8-15(11-16)19-20-18(21-25-19)12-14-7-3-6-13-5-1-2-10-17(13)14/h1-11,19H,12H2,(H,20,21) | AAPAHIUXXUMFNA-UHFFFAOYSA-N | C1=CC=C2C(=C1)C=CC=C2CC3=NC(ON3)C4=CC(=CC=C4)[N+](=O)[O-] | C19H15N3O3 | C1=CC=C2C(=C1)C=CC=C2CC3=NC(ON3)C4=CC(=CC=C4)[N+](=O)[O-] | 3-(naphthalen-1-ylmethyl)-5-(3-nitrophenyl)-2,5-dihydro-1,2,4-oxadiazole | 3-[(naphthalen-1-yl)methyl]-5-(3-nitrophenyl)-4,5-dihydro-1,2,4-oxadiazole | {"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0003886","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0000007","CHEMONTID:0000323","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000023","... | null | null |
InChI=1S/C49H31N5/c50-30-33-16-18-39(19-17-33)53(38-14-8-3-9-15-38)40-20-21-43-45-23-22-42-44(24-25-47-46(42)31-51-32-52-47)49(45)54(48(43)29-40)41-27-36(34-10-4-1-5-11-34)26-37(28-41)35-12-6-2-7-13-35/h1-29,31-32H | AAPDCOAYFGDONC-UHFFFAOYSA-N | N#CC1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C2C(=C1)N(C1=C2C=CC2=C3C=NC=NC3=CC=C12)C1=CC(=CC(=C1)C1=CC=CC=C1)C1=CC=CC=C1 | C49H31N5 | null | null | 4-[phenyl(11-{5-phenyl-[1,1'-biphenyl]-3-yl}-11H-quinazolino[6,5-a]carbazol-9-yl)amino]benzonitrile | null | null | null |
InChI=1S/C31H54N6O12/c1-14(2)12-18(32)26(43)35-21(13-15(3)4)29(46)33-19(8-10-22(39)40)28(45)37-25(17(7)38)30(47)34-20(9-11-23(41)42)27(44)36-24(16(5)6)31(48)49/h14-21,24-25,38H,8-13,32H2,1-7H3,(H,33,46)(H,34,47)(H,35,43)(H,36,44)(H,37,45)(H,39,40)(H,41,42)(H,48,49)/t17-,18+,19+,20+,21+,24+,25+/m1/s1 | AAPKQFNAEGPKEV-KPERJPBUSA-N | CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O | C31H54N6O12 | CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(CCC(O)=O)C(=O)NC(C(C)O)C(=O)NC(CCC(O)=O)C(=O)NC(C(C)C)C(O)=O | null | (4S)-4-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-methylpentanamido]-4-carboxybutanamido]-3-hydroxybutanamido]-4-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}butanoic acid | null | null | null |
InChI=1S/C22H17N3O6/c1-22(19(26)25(20(27)31-22)24-16-8-3-2-4-9-16)15-7-5-10-17(13-15)29-21(28)30-18-11-6-12-23-14-18/h2-14,24H,1H3 | AAPKZWJFCUEORT-UHFFFAOYSA-N | CC1(OC(=O)N(NC2=CC=CC=C2)C1=O)C1=CC(OC(=O)OC2=CN=CC=C2)=CC=C1 | C22H17N3O6 | null | null | 3-[5-methyl-2,4-dioxo-3-(phenylamino)-1,3-oxazolidin-5-yl]phenyl pyridin-3-yl carbonate | null | null | null |
InChI=1S/C32H44N2O7S/c1-5-17-40-27-10-8-25(9-11-27)31-30(32(35)36)28(26-7-6-24-12-18-41-29(24)21-26)22-33(31)14-15-34(16-19-39-4)42(37,38)20-13-23(2)3/h6-12,18,21,23,28,30-31H,5,13-17,19-20,22H2,1-4H3,(H,35,36)/t28-,30-,31+/m1/s1 | AAPMQPKGLPNKDX-HQMADOEBSA-N | CCCOC1=CC=C(C=C1)[C@H]1[C@@H]([C@H](CN1CCN(CCOC)[S](=O)(=O)CCC(C)C)C1=CC=C2C=COC2=C1)C(O)=O | C32H44N2O7S | CCCOC1=CC=C(C=C1)C1C(C(CN1CCN(CCOC)S(=O)(=O)CCC(C)C)C1=CC=C2C=COC2=C1)C(O)=O | null | (2R,3R,4S)-4-(1-benzofuran-6-yl)-1-{2-[N-(2-methoxyethyl)3-methylbutanesulfonamido]ethyl}-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid | null | null | null |
InChI=1S/C53H34N6O2.Pd.Pt/c1-33-21-23-54-52(25-33)58-47-13-6-4-11-41(47)43-19-17-39(29-49(43)58)60-38-10-8-9-36(27-38)45-31-57-46(32-56-45)37-16-15-35(3)51(28-37)61-40-18-20-44-42-12-5-7-14-48(42)59(50(44)30-40)53-26-34(2)22-24-55-53;;/h4-26,31-32H,1-3H3;;/q-4;2*+2/i3D3;; | AAPNDOCYXMHZTO-RNHVAZJGSA-N | [2H]C([2H])([2H])C1=CC=C2C3=[N](C=C4C5=CC=CC6=[C-]5[Pd++]5([C-]7=C(O6)C=CC6=C7N(C7=CC=CC=C67)C6=CC(C)=CC=[N]56)[N]4=C3)[Pt++]34[C-]2=C1OC1=[C-]3C2=C(C=C1)C1=CC=CC=C1N2C1=CC(C)=CC=[N]41 | C53H34N6O2PdPt | null | null | null | null | null | null |
InChI=1S/C18H20N4O3S/c1-11-14(20-15(26-11)13-6-4-5-9-19-13)22-16(25-12(2)23)18(7-8-18)10-21(3)17(22)24/h4-6,9,16H,7-8,10H2,1-3H3 | AAPNUHQKULSMKQ-UHFFFAOYSA-N | CN1CC2(CC2)C(OC(C)=O)N(C2=C(C)SC(=N2)C2=CC=CC=N2)C1=O | C18H20N4O3S | null | null | 7-methyl-5-[5-methyl-2-(pyridin-2-yl)-1,3-thiazol-4-yl]-6-oxo-5,7-diazaspiro[2.5]octan-4-yl acetate | null | null | null |
InChI=1S/C30H30N2O5S/c1-21-7-5-9-24(19-21)30(25-10-6-8-22(2)20-25,23-11-13-26(36-3)14-12-23)29(33)31-32-38(34,35)28-17-15-27(37-4)16-18-28/h5-20,32H,1-4H3,(H,31,33) | AAPOBFLYVBIJRD-UHFFFAOYSA-N | COC1=CC=C(C=C1)C(C(=O)NN[S](=O)(=O)C1=CC=C(OC)C=C1)(C1=CC(C)=CC=C1)C1=CC(C)=CC=C1 | C30H30N2O5S | null | null | N'-(4-methoxybenzenesulfonyl)-2-(4-methoxyphenyl)-2,2-bis(3-methylphenyl)acetohydrazide | null | null | null |
InChI=1S/C64H96N12O14/c1-12-35(7)51(59(84)67-37(9)64(89)90)73-61(86)53(39(11)78)74-60(85)52(36(8)13-2)72-56(81)46(31-41-32-66-43-24-18-17-23-42(41)43)68-54(79)45(30-40-21-15-14-16-22-40)70-58(83)48-26-20-28-76(48)63(88)50(34(5)6)71-55(80)44(29-33(3)4)69-57(82)47-25-19-27-75(47)62(87)49(65)38(10)77/h14-18,21-24,32-39,44... | AAPPKJSCASSNKO-AXRSQZHRSA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(O)=O | C64H96N12O14 | null | null | (2S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-(1H-indol-3-yl)propanamido]-3-methylpentanamido]-3-hydroxybutanamido]-3-methylpe... | null | null | null |
InChI=1S/C13H11NO2/c15-12-7-3-1-5-10(12)9-14-11-6-2-4-8-13(11)16/h1-9,14,16H | AAPPQBJWIDZNGZ-UHFFFAOYSA-N | OC1=C(NC=C2C=CC=CC2=O)C=CC=C1 | C13H11NO2 | C1=CC=C(C(=C1)NC=C2C=CC=CC2=O)O | 6-[(2-hydroxyanilino)methylidene]cyclohexa-2,4-dien-1-one | 6-{[(2-hydroxyphenyl)amino]methylidene}cyclohexa-2,4-dien-1-one | {"alternativeparents":["CHEMONTID:0004654","CHEMONTID:0000284","CHEMONTID:0002458","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0003890","CHEMONTID:0000470","CHEMONTID:0004218","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000323","directparent":"CHEMONTID:0002122","intermediatenodes":["CHEMONTID:0... | null | null |
InChI=1S/C18H14F4N4O2/c1-10(2)26-14-12(5-4-11(19)15(14)28-3)25-16(27)17(26,18(20,21)22)7-6-13-23-8-9-24-13/h4-5,8-9H,1H2,2-3H3,(H,23,24)(H,25,27) | AAPQKYXYIQTPEJ-UHFFFAOYSA-N | COC1=C2N(C(C)=C)C(C#CC3=NC=CN3)(C(=O)NC2=CC=C1F)C(F)(F)F | C18H14F4N4O2 | null | null | 6-fluoro-3-[2-(1H-imidazol-2-yl)ethynyl]-5-methoxy-4-(prop-1-en-2-yl)-3-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-2-one | null | null | null |
InChI=1S/C69H116N18O25/c1-33(2)26-37(72)56(98)77-40(18-20-52(92)93)67(109)87-25-13-17-49(87)65(107)84-47(32-88)63(105)81-44(30-51(74)91)62(104)85-55(36(7)89)66(108)76-39(15-9-11-23-71)58(100)80-43(29-50(73)90)60(102)75-38(14-8-10-22-70)57(99)82-45(31-54(96)97)61(103)79-42(27-34(3)4)59(101)78-41(19-21-53(94)95)68(110)86... | AAPRGMFCXRVQGG-RSRJMUMRSA-N | CC(C)C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(O)=O | C69H116N18O25 | null | null | (4S)-4-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-carboxybutanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-hydroxybutanamido]hexanamido]-3-carbamoylpropanamido]hexanamido]-3-carboxypropanamido... | null | null | null |
InChI=1S/C10H13IO2/c11-5-9-7-2-1-6(3-7)8(9)4-10(12)13/h1-2,6-9H,3-5H2,(H,12,13) | AAPUSJXJGKYSCJ-UHFFFAOYSA-N | OC(=O)CC1C2CC(C=C2)C1CI | C10H13IO2 | null | null | 2-[3-(iodomethyl)bicyclo[2.2.1]hept-5-en-2-yl]acetic acid | null | null | null |
InChI=1S/C23H21BrClN7O2/c1-12-18(32(31-19(12)25)22-28-9-15(10-29-22)20(33)27-3)13(2)30-21(34)14-6-16(8-17(24)7-14)23(11-26)4-5-23/h6-10,13H,4-5H2,1-3H3,(H,27,33)(H,30,34)/t13-/m1/s1 | AAPVURZGHFCNBZ-CYBMUJFWSA-N | CNC(=O)C1=CN=C(N=C1)N1N=C(Cl)C(C)=C1[C@@H](C)NC(=O)C1=CC(Br)=CC(=C1)C1(CC1)C#N | C23H21BrClN7O2 | null | null | 2-{5-[(1R)-1-{[3-bromo-5-(1-cyanocyclopropyl)phenyl]formamido}ethyl]-3-chloro-4-methyl-1H-pyrazol-1-yl}-N-methylpyrimidine-5-carboxamide | null | null | null |
InChI=1S/C20H18B2N2O6/c25-19(23-17-8-2-6-15(11-17)21(27)28)13-4-1-5-14(10-13)20(26)24-18-9-3-7-16(12-18)22(29)30/h1-12,27-30H,(H,23,25)(H,24,26) | AAPWKICPKYHYER-UHFFFAOYSA-N | OB(O)C1=CC=CC(NC(=O)C2=CC(=CC=C2)C(=O)NC2=CC(=CC=C2)B(O)O)=C1 | C20H18B2N2O6 | null | null | [3-(3-{[3-(dihydroxyboranyl)phenyl]carbamoyl}benzamido)phenyl]boronic acid | null | null | null |
InChI=1S/C22H21F4N7O4/c1-12(2)37-17-7-5-6-16(33-21(34)31(3)29-30-33)14(17)11-36-18-9-8-13(10-15(18)22(24,25)26)32-19(23)27-20(28-32)35-4/h5-10,12H,11H2,1-4H3 | AAPZOXSDKRZDER-UHFFFAOYSA-N | COC1=NN(C(F)=N1)C1=CC(=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1)C(F)(F)F | C22H21F4N7O4 | COC1=NN(C(F)=N1)C1=CC(=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1)C(F)(F)F | null | 1-(2-{[4-(5-fluoro-3-methoxy-1H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-(propan-2-yloxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C19H23N3O4S/c23-19(22-24)17-2-1-9-21-27(25,26)18(17)13-15-5-3-14(4-6-15)12-16-7-10-20-11-8-16/h3-8,10-11,17-18,21,24H,1-2,9,12-13H2,(H,22,23) | AAQBUHIFJNTXQJ-UHFFFAOYSA-N | ONC(=O)C1CCCN[S](=O)(=O)C1CC1=CC=C(CC2=CC=NC=C2)C=C1 | C19H23N3O4S | null | null | N-hydroxy-1,1-dioxo-7-({4-[(pyridin-4-yl)methyl]phenyl}methyl)-1λ⁶,2-thiazepane-6-carboxamide | null | null | null |
InChI=1S/C24H27ClFNS2/c1-3-18-9-13-20(14-10-18)29-23(27-19-11-7-17(2)8-12-19)15-16-28-22-6-4-5-21(26)24(22)25/h4-8,11-12,15-16,18,20H,3,9-10,13-14H2,1-2H3/b16-15+,27-23? | AAQDYWWUNPKWEU-WVYZZYEVSA-N | CCC1CCC(CC1)SC(\C=C\SC1=C(Cl)C(F)=CC=C1)=NC1=CC=C(C)C=C1 | C24H27ClFNS2 | null | null | (2E)-3-[(2-chloro-3-fluorophenyl)sulfanyl]-1-[(4-ethylcyclohexyl)sulfanyl]-N-(4-methylphenyl)prop-2-en-1-imine | null | null | null |
InChI=1S/C21H17ClF2N4O3S/c1-12-6-9-19(32-12)13-7-8-18(15(22)10-13)30-11-14-16(28-21(29)27(2)25-26-28)4-3-5-17(14)31-20(23)24/h3-10,20H,11H2,1-2H3 | AAQFDDGOERHKSO-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C=C2)C2=CC=C(C)S2)C(OC(F)F)=CC=C1 | C21H17ClF2N4O3S | null | null | 1-(2-{[2-chloro-4-(5-methylthiophen-2-yl)phenoxy]methyl}-3-(difluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C20H27N5OS/c1-20(2,3)13-24(4)23-17(12-25-9-8-21-14-25)19-22-11-16(27-19)7-6-15-10-18(15)26-5/h8-9,11,14-15,18H,10,12-13H2,1-5H3 | AAQGTSGTFCRZIR-UHFFFAOYSA-N | COC1CC1C#CC1=CN=C(S1)C(CN1C=CN=C1)=NN(C)CC(C)(C)C | C20H27N5OS | COC1CC1C#CC1=CN=C(S1)C(CN1C=CN=C1)=NN(C)CC(C)(C)C | null | 2-{1-[2-(2,2-dimethylpropyl)-2-methylhydrazin-1-ylidene]-2-(1H-imidazol-1-yl)ethyl}-5-[2-(2-methoxycyclopropyl)ethynyl]-1,3-thiazole | null | null | null |
InChI=1S/C26H30N2O7/c1-14-10-8-9-11-17(14)20(34-6)13-27-19-12-18(23(30)35-7)15(2)16(3)21(19)22(29)28(25(27)33)26(4,5)24(31)32/h8-12,20H,13H2,1-7H3,(H,31,32) | AAQKBVRGZPDMOJ-UHFFFAOYSA-N | COC(CN1C(=O)N(C(=O)C2=C(C)C(C)=C(C=C12)C(=O)OC)C(C)(C)C(O)=O)C1=C(C)C=CC=C1 | C26H30N2O7 | null | null | 2-{1-[2-methoxy-2-(2-methylphenyl)ethyl]-7-(methoxycarbonyl)-5,6-dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl}-2-methylpropanoic acid | null | null | null |
InChI=1S/C42H26N2O/c1-2-12-27(13-3-1)28-14-10-15-29(24-28)43-36-20-7-4-16-30(36)34-25-35-31-17-5-8-21-37(31)44(40(35)26-39(34)43)38-22-11-19-33-32-18-6-9-23-41(32)45-42(33)38/h1-26H | AAQPFASGLWJSBM-UHFFFAOYSA-N | O1C2=CC=CC=C2C2=CC=CC(N3C4=CC=CC=C4C4=CC5=C(C=C34)N(C3=CC=CC=C53)C3=CC(=CC=C3)C3=CC=CC=C3)=C12 | C42H26N2O | null | null | 5-{[1,1'-biphenyl]-3-yl}-7-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-5H,7H-indolo[2,3-b]carbazole | null | null | null |
InChI=1S/C29H40ClFN4O/c1-19(2)16-33-17-24(21-8-10-22(30)11-9-21)25(18-33)29(36)35-14-12-34(13-15-35)28-23(27(32)20(3)4)6-5-7-26(28)31/h5-11,19-20,24-25,27H,12-18,32H2,1-4H3 | AAQQSWWMBVNKIB-UHFFFAOYSA-N | CC(C)CN1CC(C(C1)C1=CC=C(Cl)C=C1)C(=O)N1CCN(CC1)C1=C(C=CC=C1F)C(N)C(C)C | C29H40ClFN4O | CC(C)CN1CC(C(C1)C1=CC=C(Cl)C=C1)C(=O)N1CCN(CC1)C1=C(C=CC=C1F)C(N)C(C)C | null | 1-(2-{4-[4-(4-chlorophenyl)-1-(2-methylpropyl)pyrrolidine-3-carbonyl]piperazin-1-yl}-3-fluorophenyl)-2-methylpropan-1-amine | null | null | null |
InChI=1S/C23H22Cl3NO3/c1-4-13-7-12(2)14(16-10-27-19(25)9-17(16)24)8-15(13)20-21(26)18-5-6-23(30-18,11-29-3)22(20)28/h7-10,18H,4-6,11H2,1-3H3 | AAQRRKZDJYSKAL-UHFFFAOYSA-N | CCC1=CC(C)=C(C=C1C1=C(Cl)C2CCC(COC)(O2)C1=O)C1=CN=C(Cl)C=C1Cl | C23H22Cl3NO3 | null | null | 4-chloro-3-[5-(4,6-dichloropyridin-3-yl)-2-ethyl-4-methylphenyl]-1-(methoxymethyl)-8-oxabicyclo[3.2.1]oct-3-en-2-one | null | null | null |
InChI=1S/C36H35N7O7S2/c1-22-7-13-26(14-8-22)51(44,45)48-20-30-29(50-52(46,47)27-15-9-23(2)10-16-27)19-31(49-30)43-21-38-32-34(39-25-11-12-25)41-36(42-35(32)43)40-33-28-6-4-3-5-24(28)17-18-37-33/h3-10,13-18,21,25,29-31H,11-12,19-20H2,1-2H3,(H2,37,39,40,41,42)/t29-,30+,31+/m0/s1 | AAQSPPGFYARECW-OJDZSJEKSA-N | CC1=CC=C(C=C1)[S](=O)(=O)OC[C@H]1O[C@H](C[C@@H]1O[S](=O)(=O)C1=CC=C(C)C=C1)N1C=NC2=C(NC3CC3)N=C(NC3=NC=CC4=C3C=CC=C4)N=C12 | C36H35N7O7S2 | CC1=CC=C(C=C1)S(=O)(=O)OCC1OC(CC1OS(=O)(=O)C1=CC=C(C)C=C1)N1C=NC2=C(NC3CC3)N=C(NC3=NC=CC4=C3C=CC=C4)N=C12 | null | [(2R,3S,5R)-5-[6-(cyclopropylamino)-2-[(isoquinolin-1-yl)amino]-9H-purin-9-yl]-3-[(4-methylbenzenesulfonyl)oxy]oxolan-2-yl]methyl 4-methylbenzene-1-sulfonate | null | null | null |
InChI=1S/C17H18FN5O3S/c18-14-3-1-13(2-4-14)11-19-15-5-6-16-20-12-17(23(16)21-15)27(24,25)22-7-9-26-10-8-22/h1-6,12H,7-11H2,(H,19,21) | AAQYNXIVZGGXKW-UHFFFAOYSA-N | C1COCCN1S(=O)(=O)C2=CN=C3N2N=C(C=C3)NCC4=CC=C(C=C4)F | C17H18FN5O3S | C1COCCN1S(=O)(=O)C2=CN=C3N2N=C(C=C3)NCC4=CC=C(C=C4)F | N-[(4-fluorophenyl)methyl]-3-morpholin-4-ylsulfonylimidazo[1,2-b]pyridazin-6-amine | N-[(4-fluorophenyl)methyl]-3-(morpholine-4-sulfonyl)imidazo[1,2-b]pyridazin-6-amine | {"alternativeParents":["CHEMONTID:0001924","CHEMONTID:0001100","CHEMONTID:0001585","CHEMONTID:0001031","CHEMONTID:0002311","CHEMONTID:0000392","CHEMONTID:0003886","CHEMONTID:0001157","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:0002449","CHEMONTID:0001517","CHEMONTID:000394... | {"us":1} | null |
InChI=1S/C21H20O5/c1-3-24-21(22)19-16-12-18(25-17-7-5-4-6-15(16)17)26-20(19)13-8-10-14(23-2)11-9-13/h4-11,16,18H,3,12H2,1-2H3/t16-,18+/m0/s1 | AAQYZSJVOMVAFC-FUHWJXTLSA-N | [H][C@@]12C[C@@]([H])(C3=CC=CC=C3O1)C(C(=O)OCC)=C(O2)C1=CC=C(OC)C=C1 | C21H20O5 | null | null | ethyl (1S,9R)-11-(4-methoxyphenyl)-8,10-dioxatricyclo[7.3.1.0²,⁷]trideca-2,4,6,11-tetraene-12-carboxylate | null | null | null |
InChI=1S/C19H27FN4O/c20-17-9-7-15(8-10-17)11-12-21-19-23-22-18(24(19)13-4-14-25)16-5-2-1-3-6-16/h7-10,16,25H,1-6,11-14H2,(H,21,23) | AAQZRFGWEDARKZ-UHFFFAOYSA-N | OCCCN1C(NCCC2=CC=C(F)C=C2)=NN=C1C1CCCCC1 | C19H27FN4O | null | null | 3-(3-cyclohexyl-5-{[2-(4-fluorophenyl)ethyl]amino}-4H-1,2,4-triazol-4-yl)propan-1-ol | null | null | null |
InChI=1S/C30H26N8O3S/c1-42(40,41)27-8-3-2-7-24(27)21-11-9-20(10-12-21)15-26(39)28-25(17-37-14-13-32-18-37)33-19-38(28)23-6-4-5-22(16-23)29-34-30(31)36-35-29/h2-14,16,18-19H,15,17H2,1H3,(H3,31,34,35,36) | AARCAOSNGBKAOH-UHFFFAOYSA-N | C[S](=O)(=O)C1=C(C=CC=C1)C1=CC=C(CC(=O)C2=C(CN3C=CN=C3)N=CN2C2=CC(=CC=C2)C2=NN=C(N)N2)C=C1 | C30H26N8O3S | CS(=O)(=O)C1=C(C=CC=C1)C1=CC=C(CC(=O)C2=C(CN3C=CN=C3)N=CN2C2=CC(=CC=C2)C2=NN=C(N)N2)C=C1 | null | 1-{1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-4-[(1H-imidazol-1-yl)methyl]-1H-imidazol-5-yl}-2-{2'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethan-1-one | null | null | null |
InChI=1S/C31H31ClN8O3/c1-30(2,42)17-43-22-8-23(28-19(12-33)13-37-39(28)16-22)25-14-36-26(15-35-25)40-20-6-18-7-21(40)11-31(9-18,10-20)38-29(41)27-24(32)4-3-5-34-27/h3-5,8,13-16,18,20-21,42H,6-7,9-11,17H2,1-2H3,(H,38,41) | AARCFVOGDNRMNM-UHFFFAOYSA-N | CC(C)(COC1=CN2C(=C(C=N2)C#N)C(=C1)C3=CN=C(C=N3)N4C5CC6CC4CC(C6)(C5)NC(=O)C7=C(C=CC=N7)Cl)O | C31H31ClN8O3 | CC(C)(COC1=CN2C(=C(C=N2)C#N)C(=C1)C3=CN=C(C=N3)N4C5CC6CC4CC(C6)(C5)NC(=O)C7=C(C=CC=N7)Cl)O | 3-chloro-N-[2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-2-azatricyclo[3.3.1.13,7]decan-5-yl]pyridine-2-carboxamide | 3-chloro-N-(2-{5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl}-2-azatricyclo[3.3.1.1³,⁷]decan-5-yl)pyridine-2-carboxamide | null | null | null |
InChI=1S/C15H12S/c1-12-6-8-13(9-7-12)10-11-14-4-2-3-5-15(14)16/h2-9,16H,1H3 | AARDXHPJNYFCKR-UHFFFAOYSA-N | CC1=CC=C(C=C1)C#CC2=CC=CC=C2S | C15H12S | CC1=CC=C(C=C1)C#CC2=CC=CC=C2S | 2-[2-(4-methylphenyl)ethynyl]benzenethiol | 2-[2-(4-methylphenyl)ethynyl]benzene-1-thiol | null | null | null |
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