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/C14H11ClN4O3S2/c1-8-4-17-14(18-5-8)22-11-3-9(24(2,20)21)6-16-12(11)10-7-19-23-13(10)15/h3-7H,1-2H3 | AAAXQOPKIUSRQW-UHFFFAOYSA-N | CC1=CN=C(OC2=C(N=CC(=C2)[S](C)(=O)=O)C2=C(Cl)SN=C2)N=C1 | C14H11ClN4O3S2 | null | null | 2-{[2-(5-chloro-1,2-thiazol-4-yl)-5-methanesulfonylpyridin-3-yl]oxy}-5-methylpyrimidine | null | null | null |
InChI=1S/C39H75N21O10S2.ClH/c1-4-22(30(64)58-24(10-6-14-51-37(44)45)31(65)54-19(2)29(63)57-23(28(41)62)9-5-13-50-36(42)43)56-32(66)25(11-7-15-52-38(46)47)59-33(67)26(12-8-16-53-39(48)49)60-34(68)27(55-20(3)61)18-72-71-17-21(40)35(69)70;/h19,21-27H,4-18,40H2,1-3H3,(H2,41,62)(H,54,65)(H,55,61)(H,56,66)(H,57,63)(H,58,64)(... | AAAZJJRQDWVIJR-PAINVTBVSA-N | Cl.CC[C@@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CSSC[C@H](N)C(O)=O)NC(C)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(N)=N)C(N)=O | C39H76ClN21O10S2 | Cl.CCC(NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CSSCC(N)C(O)=O)NC(C)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(C)C(=O)NC(CCCNC(N)=N)C(N)=O | null | (2R)-2-amino-3-{[(2S)-2-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-1-{[(1R)-4-carbamimidamido-1-{[(1R)-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}propyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}-2-acetamidoethyl]disulfanyl}propanoic acid hydrochloride | null | null | null |
InChI=1S/C21H19F4N3O3/c1-3-13-10-16(21(23,24)25)18(11-26-13)28-9-8-19(27-28)31-12-15-14(20(29)30-4-2)6-5-7-17(15)22/h5-11H,3-4,12H2,1-2H3 | AABAJRHVQBVFHO-UHFFFAOYSA-N | CCOC(=O)C1=C(COC2=NN(C=C2)C2=CN=C(CC)C=C2C(F)(F)F)C(F)=CC=C1 | C21H19F4N3O3 | CCOC(=O)C1=C(COC2=NN(C=C2)C2=CN=C(CC)C=C2C(F)(F)F)C(F)=CC=C1 | null | ethyl 2-[({1-[6-ethyl-4-(trifluoromethyl)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]-3-fluorobenzoate | null | null | null |
InChI=1S/C18H27N/c1-3-12-19(4-2)18-16-11-10-15(13-16)17(18)14-8-6-5-7-9-14/h5-9,15-18H,3-4,10-13H2,1-2H3 | AABCCHHJKKQCQC-UHFFFAOYSA-N | CCCN(CC)C1C2CCC(C2)C1C1=CC=CC=C1 | C18H27N | null | null | N-ethyl-3-phenyl-N-propylbicyclo[2.2.1]heptan-2-amine | null | null | null |
InChI=1S/C31H23F5N2O3/c1-39-38-28(22-4-2-5-23(16-22)31(34,35)36)18-40-24-14-12-20(13-15-24)19-8-10-21(11-9-19)27-17-41-30(37-27)29-25(32)6-3-7-26(29)33/h2-16,27H,17-18H2,1H3/b38-28- | AABGXHSEJRHIDH-AWYAZMPSSA-N | CO\N=C(\COC1=CC=C(C=C1)C1=CC=C(C=C1)C1COC(=N1)C1=C(F)C=CC=C1F)C1=CC(=CC=C1)C(F)(F)F | C31H23F5N2O3 | CON=C(COC1=CC=C(C=C1)C1=CC=C(C=C1)C1COC(=N1)C1=C(F)C=CC=C1F)C1=CC(=CC=C1)C(F)(F)F | null | (E)-[2-({4'-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-[1,1'-biphenyl]-4-yl}oxy)-1-[3-(trifluoromethyl)phenyl]ethylidene](methoxy)amine | null | null | null |
InChI=1S/C19H10ClF7N6O3S2/c1-32-17(34)33(31-30-32)12-4-2-3-10(20)9(12)7-36-16-29-14(15(21)37-16)11-5-8(38(35)19(25,26)27)6-13(28-11)18(22,23)24/h2-6H,7H2,1H3 | AABKVQFBGBJIQX-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=NC(=C(F)S2)C2=CC(=CC(=N2)C(F)(F)F)[S](=O)C(F)(F)F)C(Cl)=CC=C1 | C19H10ClF7N6O3S2 | CN1N=NN(C1=O)C1=C(COC2=NC(=C(F)S2)C2=CC(=CC(=N2)C(F)(F)F)S(=O)C(F)(F)F)C(Cl)=CC=C1 | null | 1-{3-chloro-2-[({5-fluoro-4-[4-trifluoromethanesulfinyl-6-(trifluoromethyl)pyridin-2-yl]-1,3-thiazol-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C13H18N2O/c1-14(2)8-9-15-12-7-5-4-6-11(12)10-13(15)16-3/h4-7,10H,8-9H2,1-3H3 | AABRATKSMRGEKD-UHFFFAOYSA-N | COC1=CC2=CC=CC=C2N1CCN(C)C | C13H18N2O | CN(C)CCN1C2=CC=CC=C2C=C1OC | 2-(2-methoxyindol-1-yl)-N,N-dimethylethanamine | [2-(2-methoxy-1H-indol-1-yl)ethyl]dimethylamine | null | null | null |
InChI=1S/C6H8O/c1-5-3-6(2)7-4-5/h3-4H,1-2H3/i4D | AABTWRKUKUPMJG-QYKNYGDISA-N | [2H]C1=C(C)C=C(C)O1 | C6H8O | null | null | 2,4-dimethyl(5-²H)furan | null | null | null |
InChI=1S/C10H24N2.2ClH/c1-10(2)9-12-8-6-4-3-5-7-11;;/h10,12H,3-9,11H2,1-2H3;2*1H | AABYLBUONRBQMZ-UHFFFAOYSA-N | CC(C)CNCCCCCCN.Cl.Cl | C10H26Cl2N2 | null | null | (6-aminohexyl)(2-methylpropyl)amine dihydrochloride | null | null | null |
InChI=1S/C17H23F3N4O3S/c1-6-24(11(2)3)28(25,26)16(4,5)9-14-22-15(27-23-14)12-10-21-8-7-13(12)17(18,19)20/h7-8,10-11H,6,9H2,1-5H3 | AABZLGUUKKPNBQ-UHFFFAOYSA-N | CCN(C(C)C)[S](=O)(=O)C(C)(C)CC1=NOC(=N1)C1=CN=CC=C1C(F)(F)F | C17H23F3N4O3S | null | null | N-ethyl-2-methyl-N-(propan-2-yl)-1-{5-[4-(trifluoromethyl)pyridin-3-yl]-1,2,4-oxadiazol-3-yl}propane-2-sulfonamide | null | null | null |
InChI=1S/C31H26F6N4O5/c1-15-7-17-8-18(9-21(24(17)39-11-15)45-12-23(33)34)27(42)40-13-30(44,31(35,36)37)22-10-20-26(46-14-29(20,2)28(38)43)25(41-22)16-3-5-19(32)6-4-16/h3-11,23,44H,12-14H2,1-2H3,(H2,38,43)(H,40,42)/t29-,30-/m0/s1 | AACCZZNRQRMCAJ-KYJUHHDHSA-N | CC1=CC2=CC(=CC(=C2N=C1)OCC(F)F)C(=O)NC[C@](C3=NC(=C4C(=C3)[C@@](CO4)(C)C(=O)N)C5=CC=C(C=C5)F)(C(F)(F)F)O | C31H26F6N4O5 | CC1=CC2=CC(=CC(=C2N=C1)OCC(F)F)C(=O)NCC(C3=NC(=C4C(=C3)C(CO4)(C)C(=O)N)C5=CC=C(C=C5)F)(C(F)(F)F)O | (3R)-5-[(2S)-3-[[8-(2,2-difluoroethoxy)-3-methylquinoline-6-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide | N-[(2S)-2-[(3R)-3-carbamoyl-7-(4-fluorophenyl)-3-methyl-2H,3H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2,2-difluoroethoxy)-3-methylquinoline-6-carboxamide | null | null | null |
InChI=1S/C18H16O3/c1-13-6-8-14(9-7-13)10-11-15(19)12-18(21)16-4-2-3-5-17(16)20/h2-11,20H,12H2,1H3 | AACKTOUGHVJLCV-UHFFFAOYSA-N | CC1=CC=C(C=CC(=O)CC(=O)C2=C(O)C=CC=C2)C=C1 | C18H16O3 | CC1=CC=C(C=CC(=O)CC(=O)C2=C(O)C=CC=C2)C=C1 | null | 1-(2-hydroxyphenyl)-5-(4-methylphenyl)pent-4-ene-1,3-dione | null | null | null |
InChI=1S/C25H38N2O4.2ClH/c1-28-22-10-8-20(18-24(22)30-3)12-16-26-14-6-5-7-15-27-17-13-21-9-11-23(29-2)25(19-21)31-4;;/h8-11,18-19,26-27H,5-7,12-17H2,1-4H3;2*1H | AACRIVJUTURXNA-UHFFFAOYSA-N | COC1=C(OC)C=C(CCNCCCCCNCCC2=CC(OC)=C(OC)C=C2)C=C1.Cl.Cl | C25H40Cl2N2O4 | COC1=C(C=C(C=C1)CCNCCCCCNCCC2=CC(=C(C=C2)OC)OC)OC.Cl.Cl | N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride | [2-(3,4-dimethoxyphenyl)ethyl](5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}pentyl)amine dihydrochloride | null | null | null |
InChI=1S/C22H24N6O3/c1-30-18-13-16-17(14-19(18)31-2)25-22(26-21(16)23)28-11-9-27(10-12-28)20(29)4-3-15-5-7-24-8-6-15/h3-8,13-14H,9-12H2,1-2H3,(H2,23,25,26) | AACSAYVPWSXBMR-UHFFFAOYSA-N | COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C=CC4=CC=NC=C4)N)OC | C22H24N6O3 | COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C=CC4=CC=NC=C4)N)OC | 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one | 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(pyridin-4-yl)prop-2-en-1-one | {"alternativeParents":["CHEMONTID:0002314","CHEMONTID:0000138","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0000089","CHEMONTID:0003886","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0001831","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:000455... | {"us":1} | null |
InChI=1S/C51H71N13O15/c1-26(57-49(76)42(55)27(2)65)43(70)58-32(17-18-39(53)66)44(71)60-34(21-28-11-4-3-5-12-28)45(72)62-36(23-40(54)67)47(74)61-35(22-29-25-56-31-14-7-6-13-30(29)31)46(73)63-37(24-41(68)69)50(77)64-20-10-16-38(64)48(75)59-33(51(78)79)15-8-9-19-52/h3-7,11-14,25-27,32-38,42,56,65H,8-10,15-24,52,55H2,1-2H3... | AACVFDIHEFSCPX-ROUGZZDYSA-N | C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(O)=O | C51H71N13O15 | null | null | (2S)-6-amino-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]propanamido]-4-carbamoylbutanamido]-3-phenylpropanamido]-3-carbamoylpropanamido]-3-(1H-indol-3-yl)propanamido]-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}hexanoic acid | null | null | null |
InChI=1S/C20H19Cl2N5O/c1-24-20(28)18-19(23)26-11-17(27-18)13-4-2-3-12(7-13)9-25-10-14-8-15(21)5-6-16(14)22/h2-8,11,25H,9-10H2,1H3,(H2,23,26)(H,24,28) | AACWSEPAXPTMAL-UHFFFAOYSA-N | CNC(=O)C1=C(N)N=CC(=N1)C1=CC(CNCC2=C(Cl)C=CC(Cl)=C2)=CC=C1 | C20H19Cl2N5O | CNC(=O)C1=NC(=CN=C1N)C2=CC(=CC=C2)CNCC3=C(C=CC(=C3)Cl)Cl | 3-amino-6-[3-[[(2,5-dichlorophenyl)methylamino]methyl]phenyl]-N-methylpyrazine-2-carboxamide | 3-amino-6-[3-({[(2,5-dichlorophenyl)methyl]amino}methyl)phenyl]-N-methylpyrazine-2-carboxamide | null | {"ca":1,"ep":2,"us":1,"wo":1} | null |
InChI=1S/C21H20Cl2N2O2/c1-4-7-27-21(26)10-18(17-6-5-16(22)9-20(17)23)19(11-24)15-8-13(2)14(3)25-12-15/h4-6,8-9,12,18-19H,1,7,10H2,2-3H3/t18-,19+/m0/s1 | AACYRLVABDZLEG-RBUKOAKNSA-N | CC1=CC(=CN=C1C)[C@@H](C#N)[C@@H](CC(=O)OCC=C)C1=C(Cl)C=C(Cl)C=C1 | C21H20Cl2N2O2 | null | null | prop-2-en-1-yl (3R,4S)-4-cyano-3-(2,4-dichlorophenyl)-4-(5,6-dimethylpyridin-3-yl)butanoate | null | null | null |
InChI=1S/C23H20F4N4O2S/c1-4-15-13(2)12-34-21(15)14-8-9-20(17(10-14)23(25,26)27)33-11-16-18(24)6-5-7-19(16)31-22(32)30(3)28-29-31/h5-10,12H,4,11H2,1-3H3 | AADDTFSWOYTPSB-UHFFFAOYSA-N | CCC1=C(SC=C1C)C1=CC(=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1)C(F)(F)F | C23H20F4N4O2S | null | null | 1-(2-{[4-(3-ethyl-4-methylthiophen-2-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C24H31NO9/c1-13(2-3-14-4-7-16(26)8-5-14)25-11-10-15-6-9-17(27)18(12-15)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h4-9,12-13,19-22,24-30H,2-3,10-11H2,1H3,(H,31,32)/t13?,19-,20-,21+,22-,24+/m0/s1 | AADDVTKTGVIIDT-TZQDKQNSSA-N | CC(CCC1=CC=C(O)C=C1)NCCC1=CC=C(O)C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C1 | C24H31NO9 | CC(CCC1=CC=C(O)C=C1)NCCC1=CC=C(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1 | null | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenoxy]oxane-2-carboxylic acid | null | null | null |
InChI=1S/C19H21Cl2F3N4O/c1-2-3-9-18(19(22,23)24)10-28(11-5-4-6-11)17(27-16(25)29)26-13-8-7-12(20)15(21)14(13)18/h3,7-9,11H,2,4-6,10H2,1H3,(H3,25,26,27,29)/t18-/m1/s1 | AADGCVDXMAOLNX-GOSISDBHSA-N | CCC=C[C@]1(CN(C2CCC2)C(NC(N)=O)=NC2=CC=C(Cl)C(Cl)=C12)C(F)(F)F | C19H21Cl2F3N4O | null | null | [(5S)-5-(but-1-en-1-yl)-6,7-dichloro-3-cyclobutyl-5-(trifluoromethyl)-4,5-dihydro-3H-1,3-benzodiazepin-2-yl]urea | null | null | null |
InChI=1S/C18H19F4N3O5/c1-17(21,22)18(8-13(24-30-18)9-5-10(19)7-11(20)6-9)16(27)23-15-12(3-4-29-15)14(26)25-28-2/h5-7,12,15H,3-4,8H2,1-2H3,(H,23,27)(H,25,26) | AADHRHKRDWXKEA-UHFFFAOYSA-N | CONC(=O)C1CCOC1NC(=O)C1(CC(=NO1)C1=CC(F)=CC(F)=C1)C(C)(F)F | C18H19F4N3O5 | null | null | 5-(1,1-difluoroethyl)-3-(3,5-difluorophenyl)-N-[3-(methoxycarbamoyl)oxolan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide | null | null | null |
InChI=1S/C15H11IN6O/c1-9-8-22(2)14(21-9)13-12(3-11(16)7-18-13)23-15-19-5-10(4-17)6-20-15/h3,5-8H,1-2H3 | AADKLPSGHSWVAZ-UHFFFAOYSA-N | CN1C=C(C)N=C1C1=C(OC2=NC=C(C=N2)C#N)C=C(I)C=N1 | C15H11IN6O | null | null | 2-{[2-(1,4-dimethyl-1H-imidazol-2-yl)-5-iodopyridin-3-yl]oxy}pyrimidine-5-carbonitrile | null | null | null |
InChI=1S/C11H21NOS.C10H10Cl2F2N2OS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10;1-16(2)9(17)15-6-3-4-8(7(11)5-6)18-10(12,13)14/h10H,3-9H2,1-2H3;3-5H,1-2H3,(H,15,17) | AADLAXOJOHCNAE-UHFFFAOYSA-N | CCSC(=O)N(CC)C1CCCCC1.CN(C)C(=O)NC1=CC(Cl)=C(SC(F)(F)Cl)C=C1 | C21H31Cl2F2N3O2S2 | null | null | 1-{3-chloro-4-[(chlorodifluoromethyl)sulfanyl]phenyl}-3,3-dimethylurea; N-cyclohexyl-N-ethyl(ethylsulfanyl)formamide | null | null | null |
InChI=1S/C22H22ClF3N6O5S/c1-36-21(32-15(23)9-14(28-32)22(24,25)26)20(35)30-6-4-11(5-7-30)19-27-13(10-38-19)12-8-18(37-29-12)31-16(33)2-3-17(31)34/h9-11,18,21H,2-8H2,1H3/t18-,21?/m1/s1 | AADLLMLCZBROJB-ITUIMRKVSA-N | COC(N1N=C(C=C1Cl)C(F)(F)F)C(=O)N1CCC(CC1)C1=NC(=CS1)C1=NO[C@H](C1)N1C(=O)CCC1=O | C22H22ClF3N6O5S | null | null | 1-[(5R)-3-[2-(1-{2-[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]-2-methoxyacetyl}piperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]pyrrolidine-2,5-dione | null | null | null |
InChI=1S/C20H23F/c21-20-16-14-19(15-17-20)13-7-4-2-1-3-6-10-18-11-8-5-9-12-18/h1-2,5,8-9,11-12,14-17H,3-4,6-7,10,13H2/b2-1- | AADPSGRUCNYASJ-UPHRSURJSA-N | FC1=CC=C(CCC\C=C/CCCC2=CC=CC=C2)C=C1 | C20H23F | null | null | 1-fluoro-4-[(4Z)-8-phenyloct-4-en-1-yl]benzene | null | null | null |
InChI=1S/C13H7ClN6O4S/c1-25(21,22)8-5-16-13(17-6-8)23-9-3-2-7(4-15)18-10(9)11-19-20-12(14)24-11/h2-3,5-6H,1H3 | AADRKJBERJYNJQ-UHFFFAOYSA-N | C[S](=O)(=O)C1=CN=C(OC2=C(N=C(C=C2)C#N)C2=NN=C(Cl)O2)N=C1 | C13H7ClN6O4S | null | null | 6-(5-chloro-1,3,4-oxadiazol-2-yl)-5-[(5-methanesulfonylpyrimidin-2-yl)oxy]pyridine-2-carbonitrile | null | null | null |
InChI=1S/C33H42N2O18/c1-14-23(10-24(46-14)29-31(51-21(8)42)27(13-45-29)49-19(6)40)33-34-35(15(2)36)28(53-33)11-25(47-17(4)38)30(50-20(7)41)32(52-22(9)43)26(48-18(5)39)12-44-16(3)37/h10,25-32H,11-13H2,1-9H3/t25-,26-,27-,28?,29?,30+,31-,32-/m1/s1 | AAEKVAPURARPOP-BXAPUDDUSA-N | CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CC1OC(=NN1C(C)=O)C1=C(C)OC(=C1)C1OC[C@@H](OC(C)=O)[C@H]1OC(C)=O)OC(C)=O | C33H42N2O18 | CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(CC1OC(=NN1C(C)=O)C1=C(C)OC(=C1)C1OCC(OC(C)=O)C1OC(C)=O)OC(C)=O | null | (2R,3R,4S,5R)-6-(3-acetyl-5-{5-[(3R,4R)-3,4-bis(acetyloxy)oxolan-2-yl]-2-methylfuran-3-yl}-2,3-dihydro-1,3,4-oxadiazol-2-yl)-1,2,4,5-tetrakis(acetyloxy)hexan-3-yl acetate | null | null | null |
InChI=1S/C18H14F5N3O2/c1-11-24-26(17(27)25(11)18(22,23)16(20)21)15-9-13(7-8-14(15)19)28-10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3 | AAEMQRAGFXCQAB-UHFFFAOYSA-N | CC1=NN(C(=O)N1C(F)(F)C(F)F)C1=CC(OCC2=CC=CC=C2)=CC=C1F | C18H14F5N3O2 | null | null | 1-[5-(benzyloxy)-2-fluorophenyl]-3-methyl-4-(1,1,2,2-tetrafluoroethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one | null | null | null |
InChI=1S/C18H20ClN5O3S.ClH/c1-20-18-23-15(19)12(17-22-9-4-2-3-5-11(9)28-17)16(24-18)21-10-6-8(7-25)13(26)14(10)27;/h2-5,8,10,13-14,25-27H,6-7H2,1H3,(H2,20,21,23,24);1H/t8-,10-,13-,14+;/m1./s1 | AAEYPKBFVPJNNJ-JRRZYVOPSA-N | Cl.CNC1=NC(Cl)=C(C2=NC3=CC=CC=C3S2)C(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)=N1 | C18H21Cl2N5O3S | null | null | (1R,2S,3R,5R)-3-{[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(methylamino)pyrimidin-4-yl]amino}-5-(hydroxymethyl)cyclopentane-1,2-diol hydrochloride | null | null | null |
InChI=1S/C38H56N2O6/c1-7-10-14-30(15-11-8-2)40(23-27-13-12-16-31(21-27)44-6)35(41)25-39-24-32(29-18-17-28-19-20-45-34(28)22-29)36(37(42)43)33(39)26-46-38(4,5)9-3/h12-13,16-18,21-22,30,32-33,36H,7-11,14-15,19-20,23-26H2,1-6H3,(H,42,43)/t32-,33+,36-/m1/s1 | AAEYVRRBRNJMCZ-RWTOGVPBSA-N | CCCCC(CCCC)N(CC1=CC(OC)=CC=C1)C(=O)CN1C[C@@H]([C@H]([C@@H]1COC(C)(C)CC)C(O)=O)C1=CC=C2CCOC2=C1 | C38H56N2O6 | CCCCC(CCCC)N(CC1=CC(OC)=CC=C1)C(=O)CN1CC(C(C1COC(C)(C)CC)C(O)=O)C1=CC=C2CCOC2=C1 | null | (2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-6-yl)-1-({[(3-methoxyphenyl)methyl](nonan-5-yl)carbamoyl}methyl)-2-{[(2-methylbutan-2-yl)oxy]methyl}pyrrolidine-3-carboxylic acid | null | null | null |
InChI=1S/2C30H27N2.C11H11N2.Ir/c2*1-29(2)25-18-21(20-11-5-3-6-12-20)17-24-22-13-7-8-14-23(22)28-31-19-26(32(28)27(24)25)30(29)15-9-4-10-16-30;1-9-8-13(12-10(9)2)11-6-4-3-5-7-11;/h2*3,5-8,11-13,17-19H,4,9-10,15-16H2,1-2H3;3-6,8H,1-2H3;/q3*-1;+3 | AAEZIRWUHFGWBN-UHFFFAOYSA-N | CC1=CN2C3=CC=CC=[C-]3[Ir+3]34([C-]5=CC=CC6=C5C5=[N]3C=C3N5C5=C(C=C(C=C65)C5=CC=CC=C5)C(C)(C)C33CCCCC3)([C-]3=CC=CC5=C3C3=[N]4C=C4N3C3=C(C=C(C=C53)C3=CC=CC=C3)C(C)(C)C43CCCCC3)[N]2=C1C | C71H65IrN6 | null | null | null | null | null | null |
InChI=1S/C19H24ClN5O6S/c1-5-32(27,28)15-7-6-13(17(20)16(15)14-8-12(9-29-3)31-23-14)18(26)25(11-30-4)19-21-10-22-24(19)2/h6-7,10,12H,5,8-9,11H2,1-4H3 | AAFCZROHFAZBOQ-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(C2=NOC(COC)C2)C(Cl)=C(C=C1)C(=O)N(COC)C1=NC=NN1C | C19H24ClN5O6S | null | null | 2-chloro-4-(ethanesulfonyl)-N-(methoxymethyl)-3-[5-(methoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(1-methyl-1H-1,2,4-triazol-5-yl)benzamide | null | null | null |
InChI=1S/C23H23F3N6O4S/c1-4-30-14-16(17(33)12-20(30)32-10-8-18(29-32)23(24,25)26)21-22(37(34,35)6-3)31-9-7-15(11-19(31)28-21)13-27-36-5-2/h7-14H,4-6H2,1-3H3 | AAFIMNJERYODTI-UHFFFAOYSA-N | CCON=CC1=CC2=NC(=C(N2C=C1)[S](=O)(=O)CC)C1=CN(CC)C(=CC1=O)N1C=CC(=N1)C(F)(F)F | C23H23F3N6O4S | null | null | 5-[3-(ethanesulfonyl)-7-[(ethoxyimino)methyl]imidazo[1,2-a]pyridin-2-yl]-1-ethyl-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,4-dihydropyridin-4-one | null | null | null |
InChI=1S/C14H11N3O3S/c1-19-8-4-2-7(3-5-8)10-9(6-15)12(16)20-13-11(10)21-14(18)17-13/h2-5,10H,16H2,1H3,(H,17,18) | AAFIPMNUQMTVNG-UHFFFAOYSA-N | COC1=CC=C(C=C1)C1C2=C(NC(=O)S2)OC(N)=C1C#N | C14H11N3O3S | null | null | 5-amino-7-(4-methoxyphenyl)-2-oxo-2H,3H,7H-pyrano[2,3-d][1,3]thiazole-6-carbonitrile | null | null | null |
InChI=1S/C27H36N2O5S2/c1-17-11-12-18(2)29(17)36(33,34)24-14-13-22(35-24)26(32)28-25-19(9-7-5-6-8-10-23(30)31)15-20-16-21(25)27(20,3)4/h5,7,11-14,19-21,25H,6,8-10,15-16H2,1-4H3,(H,28,32)(H,30,31)/b7-5-/t19-,20-,21-,25+/m0/s1 | AAFKUANLWPCOBS-YJZLPISRSA-N | [H][C@@]12C[C@@]([H])([C@H](NC(=O)C3=CC=C(S3)[S](=O)(=O)N3C(C)=CC=C3C)[C@@H](C\C=C/CCCC(O)=O)C1)C2(C)C | C27H36N2O5S2 | [H]C12CC([H])(C(NC(=O)C3=CC=C(S3)S(=O)(=O)N3C(C)=CC=C3C)C(CC=CCCCC(O)=O)C1)C2(C)C | null | (5Z)-7-[(1R,2R,3S,5S)-2-{5-[(2,5-dimethyl-1H-pyrrol-1-yl)sulfonyl]thiophene-2-amido}-6,6-dimethylbicyclo[3.1.1]heptan-3-yl]hept-5-enoic acid | null | null | null |
InChI=1S/C17H25NO/c1-2-3-5-8-15-9-11-16(12-10-15)17(19)18-13-6-4-7-14-18/h9-12H,2-8,13-14H2,1H3 | AAFLJNHVSIAVLP-UHFFFAOYSA-N | CCCCCC1=CC=C(C=C1)C(=O)N1CCCCC1 | C17H25NO | null | null | 1-(4-pentylbenzoyl)piperidine | null | null | null |
InChI=1S/C15H21ClN2O2.ClH/c1-3-18(4-2)10-9-17(8-7-16)13-11-12(15(19)20)5-6-14(13)18;/h5-6,11H,3-4,7-10H2,1-2H3;1H | AAFNICYLXFNQTR-UHFFFAOYSA-N | [Cl-].CC[N+]1(CC)CCN(CCCl)C2=CC(=CC=C12)C(O)=O | C15H22Cl2N2O2 | null | null | 6-carboxy-4-(2-chloroethyl)-1,1-diethyl-1,2,3,4-tetrahydroquinoxalin-1-ium chloride | null | null | null |
InChI=1S/C23H20BrClF4N5O5PS/c1-37-9-22(10-40(41,11-22)38-2)32-20(35)13-6-12(26)7-14(24)18(13)31-21(36)16-8-17(39-23(27,28)29)33-34(16)19-15(25)4-3-5-30-19/h3-8H,9-11H2,1-2H3,(H,31,36)(H,32,35) | AAFODXSCFBNWAZ-UHFFFAOYSA-N | COCC1(C[P](=S)(C1)OC)NC(=O)C1=C(NC(=O)C2=CC(OC(F)(F)F)=NN2C2=C(Cl)C=CC=N2)C(Br)=CC(F)=C1 | C23H20BrClF4N5O5PS | null | null | N-(2-bromo-4-fluoro-6-{[1-methoxy-3-(methoxymethyl)-1-sulfanylidene-1λ⁵-phosphetan-3-yl]carbamoyl}phenyl)-1-(3-chloropyridin-2-yl)-3-(trifluoromethoxy)-1H-pyrazole-5-carboxamide | null | null | null |
InChI=1S/C26H34FNS2/c1-6-10-23(17-19(3)7-2)30-26(28-22-14-13-20(4)24(27)18-22)15-16-29-25-12-9-8-11-21(25)5/h8-9,11-16,18-19,23H,6-7,10,17H2,1-5H3/b16-15+,28-26? | AAFQZVKKGOGODJ-DTEBMNKUSA-N | CCCC(CC(C)CC)SC(\C=C\SC1=C(C)C=CC=C1)=NC1=CC(F)=C(C)C=C1 | C26H34FNS2 | null | null | (2E)-N-(3-fluoro-4-methylphenyl)-1-[(6-methyloctan-4-yl)sulfanyl]-3-[(2-methylphenyl)sulfanyl]prop-2-en-1-imine | null | null | null |
InChI=1S/C24H37ClF2N6O3S/c1-24(2)13-16-11-17(25)12-19(21(16)31-14-24)37(35,36)32-18(4-3-7-30-23(28)29)22(34)33-8-5-15(6-9-33)10-20(26)27/h11-12,15,18,20,31-32H,3-10,13-14H2,1-2H3,(H4,28,29,30)/t18-/m0/s1 | AAFRZDWLMMZHGP-SFHVURJKSA-N | CC1(CC2=C(C(=CC(=C2)Cl)S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC(CC3)CC(F)F)NC1)C | C24H37ClF2N6O3S | CC1(CC2=C(C(=CC(=C2)Cl)S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(CC3)CC(F)F)NC1)C | 2-[(4S)-4-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-5-oxopentyl]guanidine | N-[(4S)-4-(6-chloro-3,3-dimethyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-5-oxopentyl]guanidine | {"alternativeParents":["CHEMONTID:0001715","CHEMONTID:0000335","CHEMONTID:0002458","CHEMONTID:0003899","CHEMONTID:0001585","CHEMONTID:0001030","CHEMONTID:0002448","CHEMONTID:0001664","CHEMONTID:0003137","CHEMONTID:0000375","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0003152","CHEMONTID:0001831","CHEMONTID:000415... | {"ep":1,"jp":1,"wo":1} | null |
InChI=1S/C20H18F8N8O2S/c1-4-39-15(13-8-9-35(31-13)20(27,28)19(24,25)26)29-30-16(18(21,22)23)38-10-12-11(2)6-5-7-14(12)36-17(37)34(3)32-33-36/h5-9H,4,10H2,1-3H3 | AAFSJJLUXMPHDE-UHFFFAOYSA-N | CCSC(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)(F)F)C1=NN(C=C1)C(F)(F)C(F)(F)F | C20H18F8N8O2S | null | null | [2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[(ethylsulfanyl)[1-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]methylidene]-2,2,2-trifluoroethanehydrazonate | null | null | null |
InChI=1S/C17H18O/c1-2-6-14(7-3-1)12-18-13-16-11-10-15-8-4-5-9-17(15)16/h1-9,16H,10-13H2 | AAFXNFUQJBHLRF-UHFFFAOYSA-N | C(OCC1=CC=CC=C1)C1CCC2=CC=CC=C12 | C17H18O | null | null | 1-[(benzyloxy)methyl]-2,3-dihydro-1H-indene | null | null | null |
InChI=1S/C12H23NO4S/c1-4-11(17-3)7-10(15)8-12(16)18-6-5-13-9(2)14/h10-11,15H,4-8H2,1-3H3,(H,13,14)/t10-,11+/m0/s1 | AAFYDIZLWZBAMT-WDEREUQCSA-N | CC[C@H](C[C@H](O)CC(=O)SCCNC(C)=O)OC | C12H23NO4S | null | null | N-(2-{[(3S,5R)-3-hydroxy-5-methoxyheptanoyl]sulfanyl}ethyl)acetamide | null | null | null |
InChI=1S/C22H33NO4.ClHO4/c1-4-23(27)10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22;2-1(3,4)5/h12-19,24-26H,2,4-10H2,1,3H3;(H,2,3,4,5)/t12-,13?,14-,15-,16?,17+,18-,19-,20+,21+,22+,23-;/m1./s1 | AAGCAVVSEPETQH-HFZHIKNDSA-N | O[Cl](=O)(=O)=O.[H][C@@]12C[C@]3([C@H](O)C1=C)C1([H])C[C@@]4([H])[C@@]5([C@@H](O)CC[C@@]4(C)C[N@](=O)(CC)[C@]15[H])C3([H])C[C@H]2O | C22H34ClNO8 | O[Cl](=O)(=O)=O.[H]C12CC3(C(O)C1=C)C1([H])CC4([H])C5(C(O)CCC4(C)CN(=O)(CC)C15[H])C3([H])CC2O | null | (1R,4R,5R,7R,8R,10R,11R,13R,16S,17R)-11-ethyl-4,7,16-trihydroxy-13-methyl-6-methylidene-11λ⁵-azahexacyclo[7.7.2.1⁵,⁸.0¹,¹⁰.0²,⁸.0¹³,¹⁷]nonadecan-11-one; perchloric acid | null | null | null |
InChI=1S/C26H25BrFN5OS/c1-14-10-19(25-16(3)21(27)11-15(2)29-25)22(28)12-24(14)35-13-20-18(17-8-9-17)6-5-7-23(20)33-26(34)32(4)30-31-33/h5-7,10-12,17H,8-9,13H2,1-4H3 | AAGCJJRODGKZSS-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(CSC2=C(C)C=C(C(F)=C2)C2=C(C)C(Br)=CC(C)=N2)C(=CC=C1)C1CC1 | C26H25BrFN5OS | null | null | 1-[2-({[4-(4-bromo-3,6-dimethylpyridin-2-yl)-5-fluoro-2-methylphenyl]sulfanyl}methyl)-3-cyclopropylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C25H34N2O2/c28-25(24-14-10-11-19-26-24)27-20-12-8-6-4-2-1-3-5-7-9-13-21-29-23-17-15-22(27)16-18-23/h10-11,14-19H,1-9,12-13,20-21H2 | AAGDQTQNHGHPNT-UHFFFAOYSA-N | O=C(N1CCCCCCCCCCCCCOC2=CC=C1C=C2)C1=CC=CC=N1 | C25H34N2O2 | O=C(N1CCCCCCCCCCCCCOC2=CC=C1C=C2)C1=CC=CC=N1 | null | 16-(pyridine-2-carbonyl)-2-oxa-16-azabicyclo[15.2.2]henicosa-1(19),17,20-triene | null | null | null |
InChI=1S/C13H11F3N2OS/c1-19-11-7-10(17-18-12(11)20-2)8-4-3-5-9(6-8)13(14,15)16/h3-7H,1-2H3 | AAGHOVHXUHWLPF-UHFFFAOYSA-N | COC1=C(SC)N=NC(=C1)C1=CC(=CC=C1)C(F)(F)F | C13H11F3N2OS | COC1=CC(=NN=C1SC)C2=CC(=CC=C2)C(F)(F)F | 4-methoxy-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]pyridazine | 4-methoxy-3-(methylsulfanyl)-6-[3-(trifluoromethyl)phenyl]pyridazine | {"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0003863","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004147","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul... | {"us":2} | null |
InChI=1S/C35H35N4O5.C2H4O2.Zn/c1-9-22-21(6)34-39-29(22)16-27-20(5)25(12-14-33(41)43-8)31(37-27)17-30-24(11-13-32(40)42-7)19(4)26(36-30)15-28-18(3)23(10-2)35(38-28)44-34;1-2(3)4;/h9-10,15-17H,1-2,11-14H2,3-8H3;1H3,(H,3,4);/q-1;;+2/p-1 | AAGIYDYGKTUFRH-UHFFFAOYSA-M | COC(=O)CCC1=C(C)C2=[N]3C1=CC1=[N]4C(=CC5=C(C=C)C(C)=C6OC7=[N](C(=C2)C(C)=C7C=C)[Zn++]34([O-]C(C)=O)[N-]56)C(C)=C1CCC(=O)OC |c:6,9,16,18,28,32,48,t:12,14,23,26,(17.68,1.71,;16.35,2.48,;15.01,1.71,;15.01,.17,;13.68,2.48,;12.35,1.71,;11.01,2.48,;10.11,1.52,;10.43,.01,;8.78,2.06,;8.78,3.74,;10.47,3.74,;11.31,5.19,;10.47,6.... | C37H38N4O7Zn | COC(=O)CCC1=C(C)C2=[N]3C1=CC1=[N]4C(=CC5=C(C=C)C(C)=C6OC7=[N](C(=C2)C(C)=C7C=C)[Zn++]34([O-]C(C)=O)[N-]56)C(C)=C1CCC(=O)OC | null | null | null | null | null |
InChI=1S/C24H35N9O3/c1-5-30(2)14-22(34)31(3)17-8-10-32(11-9-17)29-24(35)21-12-16(15-36-4)28-33(21)18-6-7-20-19(13-18)23(25)27-26-20/h6-7,12-13,17H,5,8-11,14-15H2,1-4H3,(H,29,35)(H3,25,26,27) | AAGJAAATSNYHDK-UHFFFAOYSA-N | CCN(C)CC(=O)N(C)C1CCN(CC1)NC(=O)C1=CC(COC)=NN1C1=CC=C2NN=C(N)C2=C1 | C24H35N9O3 | null | null | 1-(3-amino-1H-indazol-5-yl)-N-(4-{2-[ethyl(methyl)amino]-N-methylacetamido}piperidin-1-yl)-3-(methoxymethyl)-1H-pyrazole-5-carboxamide | null | null | null |
InChI=1S/C40H60N14O14/c1-19(2)32(33(42)62)54-36(65)24(9-10-30(58)59)50-37(66)25(12-20-5-7-22(56)8-6-20)49-29(57)16-47-35(64)28(17-55)53-39(68)27(14-31(60)61)52-38(67)26(13-21-15-45-18-48-21)51-34(63)23(41)4-3-11-46-40(43)44/h5-8,15,18-19,23-28,32,55-56H,3-4,9-14,16-17,41H2,1-2H3,(H2,42,62)(H,45,48)(H,47,64)(H,49,57)(H,... | AAGVURFFBOJFHF-VOGMZCLNSA-N | CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O | C40H60N14O14 | null | null | (4S)-4-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-carboxypropanamido]-3-hydroxypropanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]-4-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}butanoic acid | null | null | null |
InChI=1S/C17H22N2O4S/c1-5-22-17(21)23-13-8-12(9(2)3)15(20)19(13)16-18-10(4)14(24-16)11-6-7-11/h8-9,11,13H,5-7H2,1-4H3 | AAGWUFSIUBLCII-UHFFFAOYSA-N | CCOC(=O)OC1C=C(C(C)C)C(=O)N1C1=NC(C)=C(S1)C1CC1 | C17H22N2O4S | null | null | 1-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-5-oxo-4-(propan-2-yl)-2,5-dihydro-1H-pyrrol-2-yl ethyl carbonate | null | null | null |
InChI=1S/C36H62N10O14/c1-16(2)26(38)33(56)44-28(18(5)6)35(58)45-27(17(3)4)34(57)42-21(14-48)31(54)40-19(9-10-24(37)50)30(53)41-20(13-47)29(52)39-12-25(51)46-11-7-8-23(46)32(55)43-22(15-49)36(59)60/h16-23,26-28,47-49H,7-15,38H2,1-6H3,(H2,37,50)(H,39,52)(H,40,54)(H,41,53)(H,42,57)(H,43,55)(H,44,56)(H,45,58)(H,59,60)/t19-... | AAGWWWYZZZMREI-FAARZUQQSA-N | CC(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](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(O)=O | C36H62N10O14 | null | null | (2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]acetyl}pyrrolidin-2-yl]formamido}-3-hydroxypropanoic acid | null | null | null |
InChI=1S/C13H14N2O2/c1-8-2-3-10-11(15-8)4-5-12-13(10)17-9(6-14)7-16-12/h2-5,9H,6-7,14H2,1H3/t9-/m0/s1 | AAHHCYZQPQDZRG-VIFPVBQESA-N | CC1=NC2=CC=C3OC[C@H](CN)OC3=C2C=C1 | C13H14N2O2 | CC1=NC2=C(C=C1)C3=C(C=C2)OCC(O3)CN | [(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methanamine | 1-[(2S)-8-methyl-2H,3H-[1,4]dioxino[2,3-f]quinolin-2-yl]methanamine | {"alternativeParents":["CHEMONTID:0002702","CHEMONTID:0004152","CHEMONTID:0000128","CHEMONTID:0001386","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001253","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul... | {"ca":2,"ep":5,"jp":1,"us":5,"wo":4} | null |
InChI=1S/C17H22N2S.C4H4O4/c1-12-11-19(16-5-3-2-4-15(16)18-12)14-7-6-13-8-9-20-17(13)10-14;5-3(6)1-2-4(7)8/h6-10,12,15-16,18H,2-5,11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-,15+,16+;/m1./s1 | AAHHDDZWIQNCMG-MHTDBMNPSA-N | OC(=O)\C=C\C(O)=O.[H][C@]12CCCC[C@]1([H])N(C[C@@H](C)N2)C1=CC=C2C=CSC2=C1 | C21H26N2O4S | null | null | (2E)-but-2-enedioic acid; (3R,4aS,8aS)-1-(1-benzothiophen-6-yl)-3-methyl-decahydroquinoxaline | null | null | null |
InChI=1S/C5H9ClN2O.C5H5N/c1-2-3-7-8-5(9)4-6;1-2-4-6-5-3-1/h3H,2,4H2,1H3,(H,8,9);1-5H | AAHHTFPNSUXUTK-UHFFFAOYSA-N | C1=CC=NC=C1.CCC=NNC(=O)CCl | C10H14ClN3O | null | null | 2-chloro-N'-propylideneacetohydrazide; pyridine | null | null | null |
InChI=1S/C22H17ClF3N3O3/c23-18-4-3-13(6-19(18)24)16(7-20(30)31-11-12-1-2-12)17(9-28)15-5-14(8-27)21(29-10-15)32-22(25)26/h3-6,10,12,16-17,22H,1-2,7,11H2/t16-,17-/m1/s1 | AAHHUQHJRBKOLU-IAGOWNOFSA-N | FC(F)OC1=NC=C(C=C1C#N)[C@@H](C#N)[C@H](CC(=O)OCC1CC1)C1=CC(F)=C(Cl)C=C1 | C22H17ClF3N3O3 | null | null | cyclopropylmethyl (3S,4S)-3-(4-chloro-3-fluorophenyl)-4-cyano-4-[5-cyano-6-(difluoromethoxy)pyridin-3-yl]butanoate | null | null | null |
InChI=1S/C14H29NO2S/c1-3-4-5-6-7-8-9-10-11-17-14(16)13(15)12-18-2/h13H,3-12,15H2,1-2H3/t13-/m0/s1 | AAHXCXXIOHNTSN-ZDUSSCGKSA-N | CCCCCCCCCCOC(=O)[C@@H](N)CSC | C14H29NO2S | null | null | decyl (2R)-2-amino-3-(methylsulfanyl)propanoate | null | null | null |
InChI=1S/C26H22Cl2N6S2/c1-3-35-25-31-29-23(33(25)21-13-9-19(27)10-14-21)17-5-7-18(8-6-17)24-30-32-26(36-4-2)34(24)22-15-11-20(28)12-16-22/h5-16H,3-4H2,1-2H3 | AAHYOMFFZRJDOU-UHFFFAOYSA-N | CCSC1=NN=C(N1C1=CC=C(Cl)C=C1)C1=CC=C(C=C1)C1=NN=C(SCC)N1C1=CC=C(Cl)C=C1 | C26H22Cl2N6S2 | null | null | 4-(4-chlorophenyl)-3-{4-[4-(4-chlorophenyl)-5-(ethylsulfanyl)-4H-1,2,4-triazol-3-yl]phenyl}-5-(ethylsulfanyl)-4H-1,2,4-triazole | null | null | null |
InChI=1S/C35H48FN7O5/c1-6-43-28(13-14-37-43)33(45)40-31(29(21-7-8-21)22-9-10-22)34(46)38-27-12-11-23(15-26(27)36)19(2)30(39-32(44)20(3)48-5)35(47)42-17-24-16-25(18-42)41(24)4/h11-15,19-22,24-25,29-31H,6-10,16-18H2,1-5H3,(H,38,46)(H,39,44)(H,40,45)/t19-,20-,24?,25?,30+,31-/m0/s1 | AAIAUBUVRFZPBK-XOJWIYCLSA-N | CCN1N=CC=C1C(=O)N[C@@H](C(C1CC1)C1CC1)C(=O)NC1=C(F)C=C(C=C1)[C@H](C)[C@@H](NC(=O)[C@H](C)OC)C(=O)N1CC2CC(C1)N2C | C35H48FN7O5 | CCN1N=CC=C1C(=O)NC(C(C1CC1)C1CC1)C(=O)NC1=C(F)C=C(C=C1)C(C)C(NC(=O)C(C)OC)C(=O)N1CC2CC(C1)N2C | null | (2S)-N-[(2R,3S)-3-{4-[(2S)-3,3-dicyclopropyl-2-[(1-ethyl-1H-pyrazol-5-yl)formamido]propanamido]-3-fluorophenyl}-1-{6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl}-1-oxobutan-2-yl]-2-methoxypropanamide | null | null | null |
InChI=1S/C18H18BrF2N7O2S2/c1-4-31-17(14-12(19)9-32-24-14)23-22-16(15(20)21)30-8-11-10(2)6-5-7-13(11)28-18(29)27(3)25-26-28/h5-7,9,15H,4,8H2,1-3H3 | AAIBGSULLDZSCI-UHFFFAOYSA-N | CCSC(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)F)C1=NSC=C1Br | C18H18BrF2N7O2S2 | null | null | [2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[(4-bromo-1,2-thiazol-3-yl)(ethylsulfanyl)methylidene]-2,2-difluoroethanehydrazonate | null | null | null |
InChI=1S/C8H17NO5/c1-9-6-5(11)7(13-2)14-4-8(6,12)3-10/h5-7,9-12H,3-4H2,1-2H3/t5-,6-,7-,8+/m1/s1 | AAIDMSUUWBFLDQ-XUTVFYLZSA-N | CN[C@@H]1[C@@H](O)[C@H](OC)OC[C@@]1(O)CO | C8H17NO5 | CNC1C(O)C(OC)OCC1(O)CO | null | (2R,3R,4R,5S)-5-(hydroxymethyl)-2-methoxy-4-(methylamino)oxane-3,5-diol | null | null | null |
InChI=1S/C14H7BrF4N4/c1-6-13(8-2-3-9(17)12(19)11(8)18)23(14(15)21-6)10-4-7(16)5-20-22-10/h2-5H,1H3 | AAIFCYDXROTBJT-UHFFFAOYSA-N | CC1=C(N(C(Br)=N1)C1=CC(F)=CN=N1)C1=C(F)C(F)=C(F)C=C1 | C14H7BrF4N4 | null | null | 3-[2-bromo-4-methyl-5-(2,3,4-trifluorophenyl)-1H-imidazol-1-yl]-5-fluoropyridazine | null | null | null |
InChI=1S/C20H18ClN3O3/c1-13-9-18(21)17(10-16(13)19(23-27-3)20(25)26-2)14-11-22-24(12-14)15-7-5-4-6-8-15/h4-12H,1-3H3 | AAIFUAIHWLFJQK-UHFFFAOYSA-N | CON=C(C(=O)OC)C1=CC(C2=CN(N=C2)C2=CC=CC=C2)=C(Cl)C=C1C | C20H18ClN3O3 | null | null | methyl 2-[4-chloro-2-methyl-5-(1-phenyl-1H-pyrazol-4-yl)phenyl]-2-(methoxyimino)acetate | null | null | null |
InChI=1S/C30H54N8O8/c1-16(2)14-21(35-23(39)15-33-25(40)18(5)32)27(42)34-19(6)26(41)37-24(17(3)4)28(43)36-20(10-7-8-12-31)29(44)38-13-9-11-22(38)30(45)46/h16-22,24H,7-15,31-32H2,1-6H3,(H,33,40)(H,34,42)(H,35,39)(H,36,43)(H,37,41)(H,45,46)/t18-,19-,20-,21-,22-,24-/m0/s1 | AAILBPPKMARXPD-KESUXUJOSA-N | CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(O)=O | C30H54N8O8 | null | null | (2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-aminopropanamido]acetamido}-4-methylpentanamido]propanamido]-3-methylbutanamido]hexanoyl]pyrrolidine-2-carboxylic acid | null | null | null |
InChI=1S/C10H22NO/c1-3-11(9-10-12-2)7-5-4-6-8-11/h3-10H2,1-2H3/q+1 | AAINAVGFOSLVFN-UHFFFAOYSA-N | CC[N+]1(CCOC)CCCCC1 | C10H22NO | CC[N+]1(CCCCC1)CCOC | 1-ethyl-1-(2-methoxyethyl)piperidin-1-ium | 1-ethyl-1-(2-methoxyethyl)piperidin-1-ium | {"alternativeparents":["CHEMONTID:0004225","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0002449","CHEMONTID:0003609"],"class":"CHEMONTID:0000195","directparent":"CHEMONTID:0000195","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic heteromonocyclic compounds",... | {"ep":4,"jp":3,"us":7} | null |
InChI=1S/C29H40N2O15S/c1-16(32)41-15-21-24(42-17(2)33)25(43-18(3)34)26(44-21)30(47(39,40)22-13-11-10-12-19(22)31(37)38)20(27(36)46-29(7,8)9)14-23(35)45-28(4,5)6/h10-13,20-21,24-26H,14-15H2,1-9H3/t20-,21-,24-,25+,26+/m0/s1 | AAIQPYCLJNYVCN-XEJWYGKLSA-N | CC(=O)OC[C@H]1[C@@H]([C@H]([C@@H](O1)N([C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])OC(=O)C)OC(=O)C | C29H40N2O15S | CC(=O)OCC1C(C(C(O1)N(C(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])OC(=O)C)OC(=O)C | ditert-butyl (2S)-2-[[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-(2-nitrophenyl)sulfonylamino]butanedioate | 1,4-di-tert-butyl (2S)-2-{N-[(2R,3R,4S,5S)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]oxolan-2-yl]2-nitrobenzenesulfonamido}butanedioate | null | null | null |
InChI=1S/C30H33N3O5/c1-22(2)37-29(35)32(24-16-8-4-9-17-24)26-20-12-13-21-27(26)38-30(36)33(25-18-10-5-11-19-25)28(34)31-23-14-6-3-7-15-23/h3-11,14-19,22,26-27H,12-13,20-21H2,1-2H3,(H,31,34)/t26-,27-/m1/s1 | AAIVZQUYYJUQDH-KAYWLYCHSA-N | CC(C)OC(=O)N([C@@H]1CCCC[C@H]1OC(=O)N(C(=O)NC1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 | C30H33N3O5 | null | null | (1R,2R)-2-{phenyl[(propan-2-yloxy)carbonyl]amino}cyclohexyl N-phenyl-N-(phenylcarbamoyl)carbamate | null | null | null |
InChI=1S/C27H29FN4/c1-26(2,3)15-14-20-6-10-22(11-7-20)25(27(4,5)23-17-29-19-30-18-23)32-31-16-21-8-12-24(28)13-9-21/h6-13,17-19,31H,16H2,1-5H3 | AAIYNDKGBRWQJY-UHFFFAOYSA-N | CC(C)(C)C#CC1=CC=C(C=C1)C(=NNCC1=CC=C(F)C=C1)C(C)(C)C1=CN=CN=C1 | C27H29FN4 | null | null | 5-{1-[4-(3,3-dimethylbut-1-yn-1-yl)phenyl]-1-{2-[(4-fluorophenyl)methyl]hydrazin-1-ylidene}-2-methylpropan-2-yl}pyrimidine | null | null | null |
InChI=1S/C18H14ClF3N2O3S/c1-4-9(2)27-10-5-11-13(8-28-16(11)12(19)6-10)24-15(25)7-14(18(20,21)22)23(3)17(24)26/h4-9H,1H2,2-3H3 | AAIYZYOLOZLKHA-UHFFFAOYSA-N | CC(OC1=CC(Cl)=C2SC=C(N3C(=O)C=C(N(C)C3=O)C(F)(F)F)C2=C1)C=C | C18H14ClF3N2O3S | CC(OC1=CC(Cl)=C2SC=C(N3C(=O)C=C(N(C)C3=O)C(F)(F)F)C2=C1)C=C | null | 3-[5-(but-3-en-2-yloxy)-7-chloro-1-benzothiophen-3-yl]-1-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione | null | null | null |
InChI=1S/C18H12BrCl2N3O2/c19-13-9-5-4-6-11(13)10-22-17(25)14-15(20)16(21)23-24(18(14)26)12-7-2-1-3-8-12/h1-9H,10H2,(H,22,25) | AAJACBBKQSOEBC-UHFFFAOYSA-N | ClC1=NN(C2=CC=CC=C2)C(=O)C(C(=O)NCC2=C(Br)C=CC=C2)=C1Cl | C18H12BrCl2N3O2 | ClC1=NN(C2=CC=CC=C2)C(=O)C(C(=O)NCC2=C(Br)C=CC=C2)=C1Cl | null | N-[(2-bromophenyl)methyl]-5,6-dichloro-3-oxo-2-phenyl-2,3-dihydropyridazine-4-carboxamide | null | null | null |
InChI=1S/C17H23N2O7P/c1-4-24-27(22,25-5-2)10-6-9-19-16-14(26-17(19)21)11-13(12-18-16)7-8-15(20)23-3/h7-8,11-12H,4-6,9-10H2,1-3H3 | AAJCKVVBMUBCKM-UHFFFAOYSA-N | CCO[P](=O)(CCCN1C(=O)OC2=CC(C=CC(=O)OC)=CN=C12)OCC | C17H23N2O7P | null | null | methyl 3-{3-[3-(diethoxyphosphoryl)propyl]-2-oxo-2H,3H-[1,3]oxazolo[4,5-b]pyridin-6-yl}prop-2-enoate | null | null | null |
InChI=1S/C17H20Cl2N4O3/c1-4-26-23-11(2)9-13-15(17(19)22-21-16(13)18)14-6-5-12(10-20-14)25-8-7-24-3/h5-6,10H,4,7-9H2,1-3H3 | AAJSLFFZVOLGGZ-UHFFFAOYSA-N | CCON=C(C)CC1=C(Cl)N=NC(Cl)=C1C1=CC=C(OCCOC)C=N1 | C17H20Cl2N4O3 | CCON=C(C)CC1=C(Cl)N=NC(Cl)=C1C1=CC=C(OCCOC)C=N1 | null | (1-{3,6-dichloro-5-[5-(2-methoxyethoxy)pyridin-2-yl]pyridazin-4-yl}propan-2-ylidene)(ethoxy)amine | null | null | null |
InChI=1S/C68H38N2O5/c1-3-13-41-31-43(25-23-39(41)11-1)69(57-19-9-17-51-47-15-5-7-21-59(47)74-67(51)57)45-27-29-49-53-35-65-55(37-63(53)71-61(49)33-45)56-38-64-54(36-66(56)73-65)50-30-28-46(34-62(50)72-64)70(44-26-24-40-12-2-4-14-42(40)32-44)58-20-10-18-52-48-16-6-8-22-60(48)75-68(52)58/h1-38H | AAJSXRXVCQSTNH-UHFFFAOYSA-N | O1C2=CC3=C(OC4=CC(=CC=C34)N(C3=CC4=C(C=CC=C4)C=C3)C3=C4OC5=CC=CC=C5C4=CC=C3)C=C2C2=CC3=C(C=C12)C1=CC=C(C=C1O3)N(C1=CC2=C(C=CC=C2)C=C1)C1=C2OC3=CC=CC=C3C2=CC=C1 | C68H38N2O5 | O1C2=CC3=C(OC4=CC(=CC=C34)N(C3=CC4=C(C=CC=C4)C=C3)C3=C4OC5=CC=CC=C5C4=CC=C3)C=C2C2=CC3=C(C=C12)C1=CC=C(C=C1O3)N(C1=CC2=C(C=CC=C2)C=C1)C1=C2OC3=CC=CC=C3C2=CC=C1 | null | N8,N22-bis(naphthalen-2-yl)-N8,N22-bis({8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl})-5,15,25-trioxaheptacyclo[14.11.0.0²,¹⁴.0⁴,¹².0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene-8,22-diamine | null | null | null |
InChI=1S/C32H53N9O18/c1-12(2)24(31(57)37-15(5-6-21(47)48)26(52)35-13(3)25(51)34-8-20(46)36-19(11-44)32(58)59)41-27(53)16(7-22(49)50)38-28(54)17(9-42)39-29(55)18(10-43)40-30(56)23(33)14(4)45/h12-19,23-24,42-45H,5-11,33H2,1-4H3,(H,34,51)(H,35,52)(H,36,46)(H,37,57)(H,38,54)(H,39,55)(H,40,56)(H,41,53)(H,47,48)(H,49,50)(H,5... | AAJTZLLARVMUIS-FXFVGLMASA-N | CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(O)=O | C32H53N9O18 | null | null | (4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-methylbutanamido]-4-{[(1S)-1-[({[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}butanoic acid | null | null | null |
InChI=1S/C22H24N2O3S.ClH/c25-18-9-11-23(14-18)15-20(16-5-2-1-3-6-16)24(27)22(26)13-17-7-4-8-21-19(17)10-12-28-21;/h1-8,10,12,18,20,25,27H,9,11,13-15H2;1H/t18-,20+;/m0./s1 | AAJXMYBBESIKGX-VKLKMBQZSA-N | Cl.O[C@H]1CCN(C[C@@H](N(O)C(=O)CC2=C3C=CSC3=CC=C2)C2=CC=CC=C2)C1 | C22H25ClN2O3S | null | null | 2-(1-benzothiophen-4-yl)-N-hydroxy-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]acetamide hydrochloride | null | null | null |
InChI=1S/C10H9F3O2/c1-5-3-4-7(15)8(6(2)14)9(5)10(11,12)13/h3-4,15H,1-2H3 | AAKDYDPNTLIQIW-UHFFFAOYSA-N | CC1=C(C(=C(C=C1)O)C(=O)C)C(F)(F)F | C10H9F3O2 | CC1=C(C(=C(C=C1)O)C(=O)C)C(F)(F)F | 1-[6-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]ethanone | 1-[6-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]ethan-1-one | {"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0000119","CHEMONTID:0001275","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0001091","CHEMONTID:0004646","CHEMONTID:0003889","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004298","intermediateNodes":[... | null | null |
InChI=1S/C35H36O8/c1-3-34(38)42-24-6-23-41-32-18-14-30(15-19-32)33(37)20-9-27-7-10-28(11-8-27)29-12-16-31(17-13-29)40-21-4-5-22-43-35(39)26(2)25-36/h3,7-20,36H,1-2,4-6,21-25H2/b20-9+ | AAKHMPHMAWFDOG-AWQFTUOYSA-N | C=CC(=O)OCCCOC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)C3=CC=C(C=C3)OCCCCOC(=O)C(=C)CO | C35H36O8 | C=CC(=O)OCCCOC1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)C3=CC=C(C=C3)OCCCCOC(=O)C(=C)CO | 4-[4-[4-[(E)-3-oxo-3-[4-(3-prop-2-enoyloxypropoxy)phenyl]prop-1-enyl]phenyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate | 4-({4'-[(1E)-3-oxo-3-{4-[3-(prop-2-enoyloxy)propoxy]phenyl}prop-1-en-1-yl]-[1,1'-biphenyl]-4-yl}oxy)butyl 2-(hydroxymethyl)prop-2-enoate | null | null | null |
InChI=1S/C29H29ClO5/c1-20-3-7-22(8-4-20)18-34-28(32)16-13-25(17-27(31)24-11-14-26(30)15-12-24)29(33)35-19-23-9-5-21(2)6-10-23/h3-12,14-15,25H,13,16-19H2,1-2H3 | AAKHNPIBPWZFAX-UHFFFAOYSA-N | CC1=CC=C(COC(=O)CCC(CC(=O)C2=CC=C(Cl)C=C2)C(=O)OCC2=CC=C(C)C=C2)C=C1 | C29H29ClO5 | null | null | 1,5-bis[(4-methylphenyl)methyl] 2-[2-(4-chlorophenyl)-2-oxoethyl]pentanedioate | null | null | null |
InChI=1S/C15H10ClF2NO5/c1-24-15(23)7-8-12(11(18)9(16)10(7)17)19(5-2-3-5)4-6(13(8)20)14(21)22/h4-5H,2-3H2,1H3,(H,21,22) | AAKHSPAEHQDDGG-UHFFFAOYSA-N | COC(=O)C1=C2C(=O)C(=CN(C3CC3)C2=C(F)C(Cl)=C1F)C(O)=O | C15H10ClF2NO5 | null | null | 7-chloro-1-cyclopropyl-6,8-difluoro-5-(methoxycarbonyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid | null | null | null |
InChI=1S/C22H33NO4/c1-12(2)13-10-14-15(23(5)6)11-16-21(3,4)8-7-9-22(16,20(26)27)17(14)19(25)18(13)24/h10,12,15-16,24-25H,7-9,11H2,1-6H3,(H,26,27)/t15?,16-,22+/m0/s1 | AAKHZDYHWRNLKU-MWVIVRMESA-N | [H][C@@]12CC(N(C)C)C3=CC(C(C)C)=C(O)C(O)=C3[C@]1(CCCC2(C)C)C(O)=O | C22H33NO4 | null | null | (4aR,10aS)-9-(dimethylamino)-5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid | null | null | null |
InChI=1S/C22H24ClN3S2Si/c1-26(16-19-8-10-22(23)28-19)25-20(14-17-6-5-12-24-15-17)21-9-7-18(27-21)11-13-29(2,3)4/h5-10,12,15H,14,16H2,1-4H3 | AAKJAPLRRSUMBR-UHFFFAOYSA-N | CN(CC1=CC=C(Cl)S1)N=C(CC1=CN=CC=C1)C1=CC=C(S1)C#C[Si](C)(C)C | C22H24ClN3S2Si | null | null | 3-(2-{2-[(5-chlorothiophen-2-yl)methyl]-2-methylhydrazin-1-ylidene}-2-{5-[2-(trimethylsilyl)ethynyl]thiophen-2-yl}ethyl)pyridine | null | null | null |
InChI=1S/C23H22ClF3N2O3/c1-4-19-21(22(29(2)28-19)20-17(26)10-13(25)11-18(20)27)23(30)15-7-6-14(12-16(15)24)32-9-5-8-31-3/h6-7,10-12H,4-5,8-9H2,1-3H3 | AAKLJHLBPONOLO-UHFFFAOYSA-N | CCC1=NN(C)C(=C1C(=O)C1=C(Cl)C=C(OCCCOC)C=C1)C1=C(F)C=C(F)C=C1F | C23H22ClF3N2O3 | null | null | 4-[2-chloro-4-(3-methoxypropoxy)benzoyl]-3-ethyl-1-methyl-5-(2,4,6-trifluorophenyl)-1H-pyrazole | null | null | null |
InChI=1S/C18H20N2O5/c1-10-8-19-17(20-9-10)23-12-7-5-6-11-13(12)14(25-18(2,3)4)16(22)24-15(11)21/h5-9,14,16,22H,1-4H3 | AAKLUZGPLGXKQS-UHFFFAOYSA-N | CC1=CN=C(OC2=C3C(OC(C)(C)C)C(O)OC(=O)C3=CC=C2)N=C1 | C18H20N2O5 | null | null | 4-(tert-butoxy)-3-hydroxy-5-[(5-methylpyrimidin-2-yl)oxy]-3,4-dihydro-1H-2-benzopyran-1-one | null | null | null |
InChI=1S/C25H22F3N5O3/c1-25(11-34)12-35-23(36-13-25)22-32-20(14-2-4-15(26)5-3-14)21(33-22)19-8-9-29-24(31-19)30-16-6-7-17(27)18(28)10-16/h2-10,23,34H,11-13H2,1H3,(H,32,33)(H,29,30,31)/t23-,25+ | AAKOVSVHJKPYHT-GUOBSTCESA-N | C[C@@]1(CO)CO[C@@H](OC1)C1=NC(=C(N1)C1=CC=C(F)C=C1)C1=NC(NC2=CC(F)=C(F)C=C2)=NC=C1 | C25H22F3N5O3 | null | null | [(2r,5s)-2-(4-{2-[(3,4-difluorophenyl)amino]pyrimidin-4-yl}-5-(4-fluorophenyl)-1H-imidazol-2-yl)-5-methyl-1,3-dioxan-5-yl]methanol | null | null | null |
InChI=1S/C49H71N13O15/c1-25(2)19-31(42(70)60-35(48(76)77)22-38(51)65)57-45(73)36(24-63)61-41(69)30(11-7-17-54-49(52)53)55-46(74)37-12-8-18-62(37)47(75)34(23-39(66)67)59-44(72)33(21-28-13-15-29(64)16-14-28)58-43(71)32(56-40(68)26(3)50)20-27-9-5-4-6-10-27/h4-6,9-10,13-16,25-26,30-37,63-64H,7-8,11-12,17-24,50H2,1-3H3,(H2,... | AAKPPWZALAJZKN-GWMXZIRISA-N | CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(O)=O | C49H71N13O15 | null | null | (3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-phenylpropanamido]-3-(4-hydroxyphenyl)propanamido]-4-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}butyl]carbamoyl}pyrrolidin-1-yl]-4-oxobutanoic acid | null | null | null |
InChI=1S/C13H20OSi/c1-14-13(10-11-15(2,3)4)12-8-6-5-7-9-12/h5-10H,11H2,1-4H3/b13-10+ | AAKROERABXRXRA-JLHYYAGUSA-N | CO/C(=C/C[Si](C)(C)C)/C1=CC=CC=C1 | C13H20OSi | COC(=CC[Si](C)(C)C)C1=CC=CC=C1 | [(E)-3-methoxy-3-phenylprop-2-enyl]-trimethylsilane | [(2E)-3-methoxy-3-phenylprop-2-en-1-yl]trimethylsilane | null | null | null |
InChI=1S/C18H15N2.C17H12NO.Ir/c1-13-11-14(2)16(18-8-4-6-10-20-18)12-15(13)17-7-3-5-9-19-17;19-17-12-5-4-9-14(17)16-11-6-10-15(18-16)13-7-2-1-3-8-13;/h3-11H,1-2H3;1-7,9-12,19H;/q2*-1;+3/p-1 | AAKWCNJZBAOTDK-UHFFFAOYSA-M | CC1=CC(C)=C2C3=CC=CC=[N]3[Ir+3]3456[O-]C7=CC=CC=C7C7=[N]3C(=CC=C7)C3=CC=CC=[C-]43.C3=CC=[N]5C(=C3)C1=[C-]26 |c:8,10,17,19,22,25,27,32,37,42,46,t:1,4,6,15,30,34,39,(2.88,.1,;4.07,.79,;5.39,,;6.73,.73,;7.93,.05,;6.78,2.27,;8.11,3.04,;9.45,2.27,;10.78,3.05,;10.78,4.59,;9.44,5.36,;8.1,4.58,;5.4,6.21,;8.06,7.7,;8.55,8.92,;1... | C35H26IrN3O | null | null | null | null | null | null |
InChI=1S/C25H27N5O3S/c1-17-22(18-5-8-21(9-6-18)34(31,32)30-13-3-4-14-30)16-27-25-24(17)28-23(29-25)10-7-19-15-20(33-2)11-12-26-19/h5-6,8-9,11-12,15-16H,3-4,7,10,13-14H2,1-2H3,(H,27,28,29) | AAKZNRPYQMZCHN-UHFFFAOYSA-N | CC1=C2C(=NC=C1C3=CC=C(C=C3)S(=O)(=O)N4CCCC4)N=C(N2)CCC5=NC=CC(=C5)OC | C25H27N5O3S | CC1=C2C(=NC=C1C3=CC=C(C=C3)S(=O)(=O)N4CCCC4)N=C(N2)CCC5=NC=CC(=C5)OC | 2-[2-(4-methoxy-2-pyridinyl)ethyl]-7-methyl-6-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine | 4-methoxy-2-(2-{7-methyl-6-[4-(pyrrolidine-1-sulfonyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl}ethyl)pyridine | null | {"ca":1,"ep":2,"in":1,"jp":1,"no":1,"us":4,"wo":1} | null |
InChI=1S/C21H17N7O3S/c1-14-5-3-7-18(28-21(29)27(2)25-26-28)17(14)13-31-20(32-16-6-4-9-23-12-16)24-19-15(11-22)8-10-30-19/h3-10,12H,13H2,1-2H3 | AALACOVHSCIZIE-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC(SC2=CN=CC=C2)=NC2=C(C=CO2)C#N)C(C)=CC=C1 | C21H17N7O3S | null | null | [2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-(3-cyanofuran-2-yl)-1-(pyridin-3-ylsulfanyl)methanimidate | null | null | null |
InChI=1S/C26H32N4O4/c1-6-14-20-15-10-12-17-22(20)25(29-32-5)23(7-2)28-27-19-21-16-11-13-18-24(21)30(34-9-4)26(31)33-8-3/h6,10-13,15-19H,1,7-9,14H2,2-5H3/b27-19+,28-23+,29-25+ | AALAEORRAZBAMM-OOBAOQAXSA-N | CCON(C(=O)OCC)C1=C(\C=N\N=C(/CC)\C(=N\OC)\C2=C(CC=C)C=CC=C2)C=CC=C1 | C26H32N4O4 | null | null | ethyl N-ethoxy-N-{2-[(1E)-[(E)-2-[(1E)-1-(methoxyimino)-1-[2-(prop-2-en-1-yl)phenyl]butan-2-ylidene]hydrazin-1-ylidene]methyl]phenyl}carbamate | null | null | null |
InChI=1S/C25H21BrF2N2O3S/c1-32-25-21(26)12-16(15-30-25)20(14-29)19(18-8-5-9-22(27)24(18)28)13-23(31)33-10-11-34-17-6-3-2-4-7-17/h2-9,12,15,19-20H,10-11,13H2,1H3/t19-,20+/m0/s1 | AALCXCGFJIUMTA-VQTJNVASSA-N | COC1=NC=C(C=C1Br)[C@@H](C#N)[C@@H](CC(=O)OCCSC1=CC=CC=C1)C1=C(F)C(F)=CC=C1 | C25H21BrF2N2O3S | null | null | 2-(phenylsulfanyl)ethyl (3R,4S)-4-(5-bromo-6-methoxypyridin-3-yl)-4-cyano-3-(2,3-difluorophenyl)butanoate | null | null | null |
InChI=1S/C45H67NO11/c1-10-12-20-46(50)38-31(8)53-37(23-36(38)51-9)55-40-27(4)14-13-15-32-25-52-42-39(47)30(7)21-35(45(32,42)49)43(48)54-34-22-33(17-16-28(40)5)56-44(24-34)19-18-29(6)41(57-44)26(3)11-2/h10,12-16,18-19,21,26-27,29,31,33-42,47,49-50H,11,17,20,22-25H2,1-9H3/b12-10?,14-13+,28-16+,32-15+/t26-,27-,29-,31-,33+... | AALJIODQEHAITB-KLPDYBIZSA-N | [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H]([C@H](C)O4)N(O)CC=CC)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(O4)O[C@]([H])([C@@H](C)CC)[C@@H](C)C=C5)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O | C45H67NO11 | null | null | (1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-{[(2R,4S,5R,6S)-5-[(but-2-en-1-yl)(hydroxy)amino]-4-methoxy-6-methyloxan-2-yl]oxy}-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-te... | null | null | null |
InChI=1S/C33H51N5O8/c1-20(2)24(27(41)45-10)35-29(43)33(8,9)36-25(39)22(19-21-15-12-11-13-16-21)34-28(42)32(6,7)37-26(40)23-17-14-18-38(23)30(44)46-31(3,4)5/h11-13,15-16,20,22-24H,14,17-19H2,1-10H3,(H,34,42)(H,35,43)(H,36,39)(H,37,40)/t22-,23+,24+/m1/s1 | AALLBWBPGYELOG-SGNDLWITSA-N | COC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C | C33H51N5O8 | null | null | tert-butyl (2S)-2-[(1-{[(1R)-1-[(1-{[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]-2-phenylethyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidine-1-carboxylate | null | null | null |
InChI=1S/C22H22FIN6O2/c1-12-9-20(29-14(3)13(2)25-15(29)4)17(23)10-21(12)32-11-16-18(24)7-6-8-19(16)30-22(31)28(5)26-27-30/h6-10H,11H2,1-5H3 | AALRKJYAYTVTHZ-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(N3C(C)=NC(C)=C3C)C(F)=C2)C(I)=CC=C1 | C22H22FIN6O2 | null | null | 1-(2-{[5-fluoro-2-methyl-4-(2,4,5-trimethyl-1H-imidazol-1-yl)phenoxy]methyl}-3-iodophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C16H20F6O4S/c1-3-4-11-5-6-12(26-11)7-8-14(17,13(23)25-2)27(24)10-9-15(18,19)16(20,21)22/h1,11-12H,4-10H2,2H3 | AALUHVSSRSDDTN-UHFFFAOYSA-N | COC(=O)C(F)(CCC1CCC(CC#C)O1)[S](=O)CCC(F)(F)C(F)(F)F | C16H20F6O4S | null | null | methyl 2-fluoro-2-(3,3,4,4,4-pentafluorobutanesulfinyl)-4-[5-(prop-2-yn-1-yl)oxolan-2-yl]butanoate | null | null | null |
InChI=1S/C23H21N3O4/c1-14-10-17(21(28)7-6-20(14)27)13-18-12-16-11-15(22(29)30-2)4-5-19(16)26(18)23-24-8-3-9-25-23/h3-5,8-9,11-14H,6-7,10H2,1-2H3/b17-13- | AAMBCDFTWCPGDB-LGMDPLHJSA-N | COC(=O)C1=CC=C2N(C(\C=C3\CC(C)C(=O)CCC3=O)=CC2=C1)C1=NC=CC=N1 | C23H21N3O4 | null | null | methyl 2-{[(1Z)-6-methyl-2,5-dioxocycloheptylidene]methyl}-1-(pyrimidin-2-yl)-1H-indole-5-carboxylate | null | null | null |
InChI=1S/C21H18N6O2/c1-3-16-14(9-12(1)20-22-5-6-23-20)26-18(28-16)11-19-27-15-10-13(2-4-17(15)29-19)21-24-7-8-25-21/h1-4,9-10H,5-8,11H2,(H,22,23)(H,24,25) | AAMDLOLYJFLYLP-UHFFFAOYSA-N | C1CN=C(N1)C2=CC3=C(C=C2)OC(=N3)CC4=NC5=C(O4)C=CC(=C5)C6=NCCN6 | C21H18N6O2 | C1CN=C(N1)C2=CC3=C(C=C2)OC(=N3)CC4=NC5=C(O4)C=CC(=C5)C6=NCCN6 | 5-(4,5-dihydro-1H-imidazol-2-yl)-2-[[5-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzoxazol-2-yl]methyl]-1,3-benzoxazole | 5-(4,5-dihydro-1H-imidazol-2-yl)-2-{[5-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzoxazol-2-yl]methyl}-1,3-benzoxazole | {"alternativeParents":["CHEMONTID:0003886","CHEMONTID:0002448","CHEMONTID:0000083","CHEMONTID:0000079","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0003152","CHEMONTID:0001045","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"... | {"wo":1} | null |
InChI=1S/C18H13NO2/c20-17-6-4-12-9-18(21)15(10-14(12)17)11-3-5-16-13(8-11)2-1-7-19-16/h1-3,5,7-10,21H,4,6H2 | AAMGQLDRFFHEHF-UHFFFAOYSA-N | OC1=C(C=C2C(=O)CCC2=C1)C1=CC2=C(C=C1)N=CC=C2 | C18H13NO2 | null | null | 5-hydroxy-6-(quinolin-6-yl)-2,3-dihydro-1H-inden-1-one | null | null | null |
InChI=1S/C19H21F3N4O5S/c1-13-11-14(25(9-10-27)8-7-19(20,21)22)3-5-16(13)23-24-17-6-4-15(26(28)29)12-18(17)32(2,30)31/h3-6,11-12,27H,7-10H2,1-2H3 | AAMGREQNVLPNKW-UHFFFAOYSA-N | CC1=C(C=CC(=C1)N(CCO)CCC(F)(F)F)N=NC1=C(C=C(C=C1)[N](=O)=O)[S](C)(=O)=O | C19H21F3N4O5S | null | null | 2-({4-[2-(2-methanesulfonyl-4-nitrophenyl)diazen-1-yl]-3-methylphenyl}(3,3,3-trifluoropropyl)amino)ethan-1-ol | null | null | null |
InChI=1S/C17H12ClF3N2O2/c18-12-5-11(8-23-9-12)15(7-22)14(6-16(24)25-17(20)21)10-1-3-13(19)4-2-10/h1-5,8-9,14-15,17H,6H2/t14-,15-/m1/s1 | AAMKBHOFOGNPNR-PTTDRDKLSA-N | FC(F)OC(=O)C[C@@H]([C@H](C#N)C1=CN=CC(Cl)=C1)C1=CC=C(F)C=C1 | C17H12ClF3N2O2 | null | null | difluoromethyl (3S,4S)-4-(5-chloropyridin-3-yl)-4-cyano-3-(4-fluorophenyl)butanoate | null | null | null |
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