 | YDM | Name: | 1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one | Formula: | C15 H17 N O | SMILES: | CCC(=O)c1ccc2cc(ccc2c1)N(C)C | InChi: | InChI=1S/C15H17NO/c1-4-15(17)13-6-5-12-10-14(16(2)3)8-7-11(12)9-13/h5-10H,4H2,1-3H3 | Synonyms: | acrylodan, bound form | Definition date: | 2023-01-26 | Last modified: | 2024-09-27 | Release date: | 2023-08-30 | Identifier: | 1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one |
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 | LED | Name: | (4R)-5-OXO-L-LEUCINE | Formula: | C6 H11 N O3 | SMILES: | O=CC(C)CC(N)C(=O)O | InChi: | InChI=1S/C6H11NO3/c1-4(3-8)2-5(7)6(9)10/h3-5H,2,7H2,1H3,(H,9,10)/t4-,5+/m1/s1 | Definition date: | 2006-06-07 | Last modified: | 2024-09-27 | Identifier: | (4R)-5-oxo-L-leucine |
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 | T47 | Name: | 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one | Formula: | C13 H17 Cl N2 O | SMILES: | N1(CCN(C(C)=O)CC1)Cc2cccc(c2)Cl | InChi: | InChI=1S/C13H17ClN2O/c1-11(17)16-7-5-15(6-8-16)10-12-3-2-4-13(14)9-12/h2-4,9H,5-8,10H2,1H3 | Definition date: | 2020-03-16 | Last modified: | 2024-09-27 | Release date: | 2020-03-25 | Identifier: | 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one |
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 | YQV | Name: | methyl {(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-{1-[(3-methoxy-1-{4-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}ethyl]cyclopentyl}carbamate | Formula: | C42 H59 F N6 O6 S | SMILES: | O=S(=O)(c1ccc(cc1)N1CC(CN2CCC(CC2)C(CN2CCC2)(c2cccc(F)c2)C2CCCC2NC(=O)OC)(OC)C1)N1CC2CC1CN2C(=O)CC | InChi: | InChI=1S/C42H59FN6O6S/c1-4-39(50)48-24-35-23-34(48)25-49(35)56(52,53)36-14-12-33(13-15-36)47-27-41(28-47,55-3)26-46-20-16-30(17-21-46)42(29-45-18-7-19-45,31-8-5-9-32(43)22-31)37-10-6-11-38(37)44-40(51)54-2/h5,8-9,12-15,22,30,34-35,37-38H,4,6-7,10-11,16-21,23-29H2,1-3H3,(H,44,51)/t34-,35-,37-,38-,42-/m0/s1 | Definition date: | 2021-03-24 | Last modified: | 2024-09-27 | Release date: | 2021-08-11 | Identifier: | methyl {(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-{1-[(3-methoxy-1-{4-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}ethyl]cyclopentyl}carbamate |
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 | NF8 | Name: | (2~{R},3~{S},4~{S},5~{S})-5-fluoranyl-2-(hydroxymethyl)oxane-3,4-diol | Formula: | C6 H11 F O4 | SMILES: | OC[CH]1OC[CH](F)[CH](O)[CH]1O | InChi: | InChI=1S/C6H11FO4/c7-3-2-11-4(1-8)6(10)5(3)9/h3-6,8-10H,1-2H2/t3-,4+,5+,6+/m0/s1 | Definition date: | 2019-11-27 | Last modified: | 2024-09-27 | Release date: | 2020-06-10 | Identifier: | (2~{R},3~{S},4~{S},5~{S})-5-fluoranyl-2-(hydroxymethyl)oxane-3,4-diol |
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 | UPQ | Name: | 4-(4-methylimidazol-1-yl)benzaldehyde | Formula: | C11 H10 N2 O | SMILES: | Cc1cn(cn1)c2ccc(C=O)cc2 | InChi: | InChI=1S/C11H10N2O/c1-9-6-13(8-12-9)11-4-2-10(7-14)3-5-11/h2-8H,1H3 | Definition date: | 2021-03-04 | Last modified: | 2024-09-27 | Release date: | 2021-06-16 | Identifier: | 4-(4-methylimidazol-1-yl)benzaldehyde |
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 | XLK | Name: | (5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name) | Formula: | C25 H41 F O3 | SMILES: | FCC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C21C | InChi: | InChI=1S/C25H41FO3/c1-15(4-6-18(28)14-26)20-8-9-21-19-7-5-16-12-17(27)10-11-24(16,2)22(19)13-23(29)25(20,21)3/h15-17,19-23,27,29H,4-14H2,1-3H3/t15-,16-,17-,19+,20-,21+,22+,23+,24+,25-/m1/s1 | Definition date: | 2022-11-29 | Last modified: | 2024-09-27 | Release date: | 2023-12-13 | Identifier: | (5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name) |
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 | NF9 | Name: | 2-chloranyl-N-[2-[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]ethyl]ethanamide | Formula: | C21 H29 Cl2 N3 O3 | SMILES: | ClCC(=O)NCCC1CCN(CC1)C(=O)C2(CCOCC2)Nc3ccc(Cl)cc3 | InChi: | InChI=1S/C21H29Cl2N3O3/c22-15-19(27)24-10-5-16-6-11-26(12-7-16)20(28)21(8-13-29-14-9-21)25-18-3-1-17(23)2-4-18/h1-4,16,25H,5-15H2,(H,24,27) | Definition date: | 2022-08-17 | Last modified: | 2024-09-27 | Release date: | 2023-09-20 | Identifier: | 2-chloranyl-~{N}-[2-[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]ethyl]ethanamide |
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 | V3K | Name: | 4-methanoyl-~{N}-[(1-methylpyrazol-4-yl)methyl]benzamide | Formula: | C13 H13 N3 O2 | SMILES: | Cn1cc(CNC(=O)c2ccc(C=O)cc2)cn1 | InChi: | InChI=1S/C13H13N3O2/c1-16-8-11(7-15-16)6-14-13(18)12-4-2-10(9-17)3-5-12/h2-5,7-9H,6H2,1H3,(H,14,18) | Definition date: | 2021-04-09 | Last modified: | 2024-09-27 | Release date: | 2021-06-09 | Identifier: | 4-methanoyl-~{N}-[(1-methylpyrazol-4-yl)methyl]benzamide |
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 | LEF | Name: | (4S)-5-FLUORO-L-LEUCINE | Formula: | C6 H12 F N O2 | SMILES: | FCC(CC(N)C(=O)O)C | InChi: | InChI=1S/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5-/m0/s1 | Definition date: | 2003-05-13 | Last modified: | 2024-09-27 | Identifier: | (4S)-5-fluoro-L-leucine |
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 | VXT | Name: | 2-(hydroxymethyl)-1-[6-[4-[[3-[[3-[6-[(2~{S},3~{R},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-1-yl]hexyl]-1,2,3-triazol-4-yl]methoxy]-2,2-bis[[1-[6-[2-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-1-yl]hexyl]-1,2,3-triazol-4-yl]methoxymethyl]propoxy]methyl]-1,2,3-triazol-1-yl]hexyl]pyrrolidine-3,4-diol | Formula: | C61 H108 N16 O16 | SMILES: | OCC1C(O)C(O)CN1CCCCCCn2cc(COCC(COCc3cn(CCCCCCN4CC(O)C(O)C4CO)nn3)(COCc5cn(CCCCCCN6CC(O)C(O)C6CO)nn5)COCc7cnnn7CCCCCCN8C[CH](O)[CH](O)[CH]8CO)nn2 | InChi: | InChI=1S/C61H108N16O16/c78-33-49-57(86)53(82)29-70(49)17-9-1-5-13-21-74-26-45(63-67-74)37-90-41-61(42-91-38-46-27-75(68-64-46)22-14-6-2-10-18-71-30-54(83)58(87)50(71)34-79,43-92-39-47-28-76(69-65-47)23-15-7-3-11-19-72-31-55(84)59(88)51(72)35-80)44-93-40-48-25-62-66-77(48)24-16-8-4-12-20-73-32-56(85)60(89)52(73)36-81/h25-28,49-60,78-89H,1-24,29-44H2/t49?,50?,51?,52-,53?,54?,55?,56-,57?,58?,59?,60+,61?/m0/s1 | Definition date: | 2023-09-20 | Last modified: | 2024-09-27 | Release date: | 2024-10-02 | Identifier: | 2-(hydroxymethyl)-1-[6-[4-[[3-[[3-[6-[(2~{S},3~{R},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-1-yl]hexyl]-1,2,3-triazol-4-yl]methoxy]-2,2-bis[[1-[6-[2-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-1-yl]hexyl]-1,2,3-triazol-4-yl]methoxymethyl]propoxy]methyl]-1,2,3-triazol-1-yl]hexyl]pyrrolidine-3,4-diol |
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 | RW8 | Name: | methyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate | Formula: | C13 H15 N O3 | SMILES: | COC(=O)CCC(=O)N1CCc2ccccc12 | InChi: | InChI=1S/C13H15NO3/c1-17-13(16)7-6-12(15)14-9-8-10-4-2-3-5-11(10)14/h2-5H,6-9H2,1H3 | Definition date: | 2020-10-27 | Last modified: | 2024-09-27 | Release date: | 2021-08-04 | Identifier: | methyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate |
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 | ZTO | Name: | N-(3-{[(3R)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}phenyl)-4-methoxybenzamide | Formula: | C23 H19 F N2 O3 | SMILES: | COc1ccc(cc1)C(=O)Nc1cccc(c1)CC1c2cc(F)ccc2NC1=O | InChi: | InChI=1S/C23H19FN2O3/c1-29-18-8-5-15(6-9-18)22(27)25-17-4-2-3-14(11-17)12-20-19-13-16(24)7-10-21(19)26-23(20)28/h2-11,13,20H,12H2,1H3,(H,25,27)(H,26,28)/t20-/m1/s1 | Definition date: | 2023-03-31 | Last modified: | 2024-09-27 | Release date: | 2024-03-27 | Identifier: | N-(3-{[(3R)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}phenyl)-4-methoxybenzamide |
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 | YDQ | Name: | 2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one | Formula: | C14 H14 Br N O | SMILES: | BrCC(=O)c1ccc2cc(ccc2c1)N(C)C | InChi: | InChI=1S/C14H14BrNO/c1-16(2)13-6-5-10-7-12(14(17)9-15)4-3-11(10)8-13/h3-8H,9H2,1-2H3 | Synonyms: | BADAN | Definition date: | 2023-01-26 | Last modified: | 2024-09-27 | Release date: | 2023-08-30 | Identifier: | 2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one |
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 | KLF | Name: | (2~{S},4~{R})-4-oxidanylpyrrolidine-2-carboxamide | Formula: | C5 H10 N2 O2 | SMILES: | NC(=O)[CH]1C[CH](O)CN1 | InChi: | InChI=1S/C5H10N2O2/c6-5(9)4-1-3(8)2-7-4/h3-4,7-8H,1-2H2,(H2,6,9)/t3-,4+/m1/s1 | Definition date: | 2022-09-27 | Last modified: | 2024-09-27 | Release date: | 2022-10-19 | Identifier: | (2~{S},4~{R})-4-oxidanylpyrrolidine-2-carboxamide |
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 | PVY | Name: | 9-[2-carboxy-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium | Formula: | C35 H44 N3 O6 | SMILES: | CCCCCCOCCOCCNC(c1cc(c(cc1)C(O)=O)C3=C2C(=CC(/C=C2)=[N+](C)C)Oc4cc(ccc34)N(C)C)=O | InChi: | InChI=1S/C35H43N3O6/c1-6-7-8-9-17-42-19-20-43-18-16-36-34(39)24-10-13-27(35(40)41)30(21-24)33-28-14-11-25(37(2)3)22-31(28)44-32-23-26(38(4)5)12-15-29(32)33/h10-15,21-23H,6-9,16-20H2,1-5H3,(H-,36,39,40,41)/p+1 | Definition date: | 2019-08-26 | Last modified: | 2024-09-27 | Release date: | 2020-09-30 | Identifier: | 9-[2-carboxy-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium |
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 | V3M | Name: | 2-deoxy-2-fluoro-alpha-D-arabinofuranose | Formula: | C5 H9 F O4 | SMILES: | OC1OC(CO)C(C1F)O | InChi: | InChI=1S/C5H9FO4/c6-3-4(8)2(1-7)10-5(3)9/h2-5,7-9H,1H2/t2-,3+,4-,5+/m1/s1 | Definition date: | 2020-06-20 | Last modified: | 2024-09-27 | Release date: | 2020-07-01 | Identifier: | 2-deoxy-2-fluoro-alpha-D-arabinofuranose |
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 | XLN | Name: | N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide | Formula: | C17 H33 N2 O8 P S | SMILES: | CCC[C@H]=[C@H]S(CCCNC(CCNC(C(C(COP(O)O)(C)C)O)=O)=O)(=O)=O | InChi: | InChI=1S/C17H33N2O8PS/c1-4-5-6-11-29(25,26)12-7-9-18-14(20)8-10-19-16(22)15(21)17(2,3)13-27-28(23)24/h6,11,15,21,23-24H,4-5,7-10,12-13H2,1-3H3,(H,18,20)(H,19,22)/b11-6-/t15-/m0/s1 | Definition date: | 2018-11-16 | Last modified: | 2024-09-27 | Release date: | 2019-03-13 | Identifier: | N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide |
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 | O95 | Name: | {(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone | Formula: | C17 H17 F3 N4 O3 S | SMILES: | FC(F)(F)c1cc2nc(sc2c(c1C)NO)C4=NC(C(=O)N3CCCC3)CO4 | InChi: | InChI=1S/C17H17F3N4O3S/c1-8-9(17(18,19)20)6-10-13(12(8)23-26)28-15(22-10)14-21-11(7-27-14)16(25)24-4-2-3-5-24/h6,11,23,26H,2-5,7H2,1H3/t11-/m0/s1 | Definition date: | 2014-04-04 | Last modified: | 2024-09-27 | Release date: | 2015-10-28 | Identifier: | {(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone |
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 | NTA | Name: | NITRILOTRIACETIC ACID | Formula: | C6 H9 N O6 | SMILES: | O=C(O)CN(CC(=O)O)CC(=O)O | InChi: | InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13) | Definition date: | 1999-09-02 | Last modified: | 2024-09-27 | Identifier: | 2,2',2''-nitrilotriacetic acid |
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 | UCI | Name: | (3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form) | Formula: | C21 H23 F3 N2 O4 S | SMILES: | O=S(=O)(CC)N1CC(CC(C1)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1 | InChi: | InChI=1S/C21H23F3N2O4S/c1-2-31(28,29)26-13-16(15-6-4-3-5-7-15)12-17(14-26)20(27)25-18-8-10-19(11-9-18)30-21(22,23)24/h3-11,16-17H,2,12-14H2,1H3,(H,25,27)/t16-,17-/m1/s1 | Definition date: | 2022-08-16 | Last modified: | 2024-09-27 | Release date: | 2023-05-10 | Identifier: | (3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide |
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 | LEI | Name: | 3-sulfanyl-D-valine | Formula: | C5 H11 N O2 S | SMILES: | O=C(O)C(N)C(S)(C)C | InChi: | InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1 | Synonyms: | D-PENICILLAMINE | Definition date: | 2009-05-16 | Last modified: | 2024-09-27 | Identifier: | 3-sulfanyl-D-valine |
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 | V3N | Name: | 4-methanoyl-~{N}-(oxan-4-ylmethyl)benzamide | Formula: | C14 H17 N O3 | SMILES: | O=Cc1ccc(cc1)C(=O)NCC2CCOCC2 | InChi: | InChI=1S/C14H17NO3/c16-10-12-1-3-13(4-2-12)14(17)15-9-11-5-7-18-8-6-11/h1-4,10-11H,5-9H2,(H,15,17) | Definition date: | 2021-04-09 | Last modified: | 2024-09-27 | Release date: | 2021-06-09 | Identifier: | 4-methanoyl-~{N}-(oxan-4-ylmethyl)benzamide |
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 | T4D | Name: | 2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile | Formula: | C13 H15 N3 O3 S | SMILES: | N1(CCN(CC1)C(C)=O)S(c2ccccc2C#N)(=O)=O | InChi: | InChI=1S/C13H15N3O3S/c1-11(17)15-6-8-16(9-7-15)20(18,19)13-5-3-2-4-12(13)10-14/h2-5H,6-9H2,1H3 | Definition date: | 2020-03-16 | Last modified: | 2024-09-27 | Release date: | 2020-03-25 | Identifier: | 2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile |
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 | UCJ | Name: | propan-2-yl hydrogen (S)-methylphosphonate | Formula: | C4 H11 O3 P | SMILES: | O=P(OC(C)C)(O)C | InChi: | InChI=1S/C4H11O3P/c1-4(2)7-8(3,5)6/h4H,1-3H3,(H,5,6) | Definition date: | 2020-05-07 | Last modified: | 2024-09-27 | Release date: | 2021-02-17 | Identifier: | propan-2-yl hydrogen (S)-methylphosphonate |
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