 | 1QY | Name: | tetradecyl hydrogen (R)-(3-azidopropyl)phosphonate | Formula: | C17 H36 N3 O3 P | SMILES: | [N-]=[N+]=NCCCP(=O)(OCCCCCCCCCCCCCC)O | InChi: | InChI=1S/C17H36N3O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-24(21,22)17-14-15-19-20-18/h2-17H2,1H3,(H,21,22) | Definition date: | 2013-05-01 | Last modified: | 2024-09-27 | Release date: | 2013-09-18 | Identifier: | tetradecyl hydrogen (R)-(3-azidopropyl)phosphonate |
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 | LQN | Name: | 2-selanyl-~{N}-[3-[4-(trifluoromethyl)phenyl]phenyl]benzamide | Formula: | C20 H14 F3 N O Se | SMILES: | FC(F)(F)c1ccc(cc1)c2cccc(NC(=O)c3ccccc3[SeH])c2 | InChi: | InChI=1S/C20H14F3NOSe/c21-20(22,23)15-10-8-13(9-11-15)14-4-3-5-16(12-14)24-19(25)17-6-1-2-7-18(17)26/h1-12,26H,(H,24,25) | Definition date: | 2019-09-02 | Last modified: | 2024-09-27 | Release date: | 2020-03-18 | Identifier: | 2-selanyl-~{N}-[3-[4-(trifluoromethyl)phenyl]phenyl]benzamide |
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 | NE9 | Name: | 2-chloranyl-N-[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-7-azaspiro[3.5]nonan-2-yl]ethanamide | Formula: | C22 H29 Cl2 N3 O3 | SMILES: | ClCC(=O)NC1CC2(CCN(CC2)C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C1 | InChi: | InChI=1S/C22H29Cl2N3O3/c23-15-19(28)25-18-13-21(14-18)5-9-27(10-6-21)20(29)22(7-11-30-12-8-22)26-17-3-1-16(24)2-4-17/h1-4,18,26H,5-15H2,(H,25,28) | Definition date: | 2022-08-17 | Last modified: | 2024-09-27 | Release date: | 2023-09-20 | Identifier: | 2-chloranyl-~{N}-[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-7-azaspiro[3.5]nonan-2-yl]ethanamide |
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 | V1Q | Name: | 4-methyl-~{N}-(1-methylpyrazol-3-yl)benzenesulfonamide | Formula: | C11 H13 N3 O2 S | SMILES: | Cn1ccc(N[S](=O)(=O)c2ccc(C)cc2)n1 | InChi: | InChI=1S/C11H13N3O2S/c1-9-3-5-10(6-4-9)17(15,16)13-11-7-8-14(2)12-11/h3-8H,1-2H3,(H,12,13) | Definition date: | 2021-04-06 | Last modified: | 2024-09-27 | Release date: | 2021-06-09 | Identifier: | 4-methyl-~{N}-(1-methylpyrazol-3-yl)benzenesulfonamide |
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 | QON | Name: | N-[1-(2-Chloroacetyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide | Formula: | C14 H18 Cl N3 O3 | SMILES: | ClCC(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3 | InChi: | InChI=1S/C14H18ClN3O3/c15-8-13(19)18-5-3-10(4-6-18)16-14(20)11-7-12(21-17-11)9-1-2-9/h7,9-10H,1-6,8H2,(H,16,20) | Synonyms: | ~{N}-[1-(2-chloranylethanoyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide | Definition date: | 2020-07-13 | Last modified: | 2024-09-27 | Release date: | 2022-07-27 | Identifier: | ~{N}-[1-(2-chloranylethanoyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide |
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 | 1R1 | Name: | hexadecyl hydrogen (R)-(3-azidopropyl)phosphonate | Formula: | C19 H40 N3 O3 P | SMILES: | [N-]=[N+]=NCCCP(=O)(OCCCCCCCCCCCCCCCC)O | InChi: | InChI=1S/C19H40N3O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-26(23,24)19-16-17-21-22-20/h2-19H2,1H3,(H,23,24) | Definition date: | 2013-05-02 | Last modified: | 2024-09-27 | Release date: | 2013-09-18 | Identifier: | hexadecyl hydrogen (R)-(3-azidopropyl)phosphonate |
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 | R2E | Name: | 1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one | Formula: | C23 H23 Cl2 F N4 O3 | SMILES: | CCC(=O)N1CCC(CC1)Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC | InChi: | InChI=1S/C23H23Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h4-5,10-13H,3,6-9H2,1-2H3,(H,27,28,29) | Synonyms: | Poziotinib, bound form | Definition date: | 2020-08-26 | Last modified: | 2024-09-27 | Release date: | 2022-02-23 | Identifier: | 1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one |
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 | PGN | Name: | 2'-DEOXYGUANOSINE-3',5'-DIPHOSPHATE | Formula: | C10 H15 N5 O10 P2 | SMILES: | O=C1c2ncn(c2N=C(N)N1)C3OC(C(OP(=O)(O)O)C3)COP(=O)(O)O | InChi: | InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(16)14-10)12-3-15(8)6-1-4(25-27(20,21)22)5(24-6)2-23-26(17,18)19/h3-6H,1-2H2,(H2,17,18,19)(H2,20,21,22)(H3,11,13,14,16)/t4-,5+,6+/m0/s1 | Definition date: | 2001-07-02 | Last modified: | 2024-09-27 | Identifier: | 2'-deoxyguanosine 3',5'-bis(dihydrogen phosphate) |
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 | N02 | Name: | (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Formula: | C26 H46 N4 O10 S | SMILES: | C(=O)(NC(C(=O)NC(C(O)S(=O)(=O)O)CC1CCNC1=O)CC(C)C)OC2(CCN(CC2)C(=O)OC(C)(C)C)CC | InChi: | InChI=1S/C26H46N4O10S/c1-7-26(9-12-30(13-10-26)24(35)40-25(4,5)6)39-23(34)29-18(14-16(2)3)21(32)28-19(22(33)41(36,37)38)15-17-8-11-27-20(17)31/h16-19,22,33H,7-15H2,1-6H3,(H,27,31)(H,28,32)(H,29,34)(H,36,37,38)/t17-,18-,19-,22-/m0/s1 | Synonyms: | bound form | Definition date: | 2017-07-28 | Last modified: | 2024-09-27 | Release date: | 2018-04-04 | Identifier: | (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | TIG | Name: | N-(2-aminoethyl)-L-tryptophan | Formula: | C13 H17 N3 O2 | SMILES: | O=C(O)C(NCCN)Cc2c1ccccc1nc2 | InChi: | InChI=1S/C13H17N3O2/c14-5-6-15-12(13(17)18)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,15-16H,5-7,14H2,(H,17,18)/t12-/m0/s1 | Definition date: | 2010-10-14 | Last modified: | 2024-09-27 | Identifier: | N-(2-aminoethyl)-L-tryptophan |
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 | 1R3 | Name: | N-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide | Formula: | C21 H45 N2 O9 P S | SMILES: | O=C(NCCCS(O)(O)CCCCCCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O | InChi: | InChI=1S/C21H45N2O9PS/c1-4-5-6-7-8-9-10-15-34(30,31)16-11-13-22-18(24)12-14-23-20(26)19(25)21(2,3)17-32-33(27,28)29/h19,25,30-31H,4-17H2,1-3H3,(H,22,24)(H,23,26)(H2,27,28,29)/t19-/m0/s1 | Definition date: | 2013-05-02 | Last modified: | 2024-09-27 | Release date: | 2013-12-25 | Identifier: | N-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
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 | LQU | Name: | 3-[(4R)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzonitrile | Formula: | C18 H16 N2 O | SMILES: | N#Cc1cccc(c1)C1CN(Cc2ccccc21)C(C)=O | InChi: | InChI=1S/C18H16N2O/c1-13(21)20-11-16-6-2-3-8-17(16)18(12-20)15-7-4-5-14(9-15)10-19/h2-9,18H,11-12H2,1H3/t18-/m1/s1 | Definition date: | 2023-08-15 | Last modified: | 2024-09-27 | Release date: | 2023-11-08 | Identifier: | 3-[(4R)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzonitrile |
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 | TWQ | Name: | 3-[(3~{S})-3-methoxypiperidin-1-yl]-4-nitro-benzaldehyde | Formula: | C13 H16 N2 O4 | SMILES: | CO[CH]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O | InChi: | InChI=1S/C13H16N2O4/c1-19-11-3-2-6-14(8-11)13-7-10(9-16)4-5-12(13)15(17)18/h4-5,7,9,11H,2-3,6,8H2,1H3/t11-/m0/s1 | Definition date: | 2021-01-14 | Last modified: | 2024-09-27 | Release date: | 2021-06-09 | Identifier: | 3-[(3~{S})-3-methoxypiperidin-1-yl]-4-nitro-benzaldehyde |
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 | TIH | Name: | BETA(2-THIENYL)ALANINE | Formula: | C7 H9 N O2 S | SMILES: | O=C(O)C(N)Cc1sccc1 | InChi: | InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | 3-thiophen-2-yl-L-alanine |
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 | LQW | Name: | ~{N}-[(4-chlorophenyl)methyl]-2-selanyl-benzamide | Formula: | C14 H12 Cl N O Se | SMILES: | Clc1ccc(CNC(=O)c2ccccc2[SeH])cc1 | InChi: | InChI=1S/C14H12ClNOSe/c15-11-7-5-10(6-8-11)9-16-14(17)12-3-1-2-4-13(12)18/h1-8,18H,9H2,(H,16,17) | Definition date: | 2019-09-02 | Last modified: | 2024-09-27 | Release date: | 2020-03-18 | Identifier: | ~{N}-[(4-chlorophenyl)methyl]-2-selanyl-benzamide |
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 | NEF | Name: | Nitrocefin - open form | Formula: | C21 H18 N4 O9 S2 | SMILES: | OC(=O)[CH](NC(=O)Cc1sccc1)[CH]2NC(=C(CS2)C=Cc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)C(O)=O | InChi: | InChI=1S/C21H18N4O9S2/c26-16(9-14-2-1-7-35-14)22-18(21(29)30)19-23-17(20(27)28)12(10-36-19)4-3-11-5-6-13(24(31)32)8-15(11)25(33)34/h1-8,18-19,23H,9-10H2,(H,22,26)(H,27,28)(H,29,30)/b4-3+/t18-,19+/m0/s1 | Synonyms: | (2R)-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | Definition date: | 2018-09-26 | Last modified: | 2024-09-27 | Release date: | 2019-10-23 | Identifier: | (2~{R})-5-[(~{E})-2-(2,4-dinitrophenyl)ethenyl]-2-[(1~{R})-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid |
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 | PGR | Name: | R-1,2-PROPANEDIOL | Formula: | C3 H8 O2 | SMILES: | OCC(O)C | InChi: | InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1 | Definition date: | 2000-12-22 | Last modified: | 2024-09-27 | Identifier: | (2R)-propane-1,2-diol |
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 | LCE | Name: | (1S,3S,4S,5S)-7,7-dichloro-3-methoxy-2-thiabicyclo[3.2.0]heptan-6-one-4-carboxylic acid | Formula: | C8 H8 Cl2 O4 S | SMILES: | O=C(O)C1C2C(=O)C(Cl)(Cl)C2SC1OC | InChi: | InChI=1S/C8H8Cl2O4S/c1-14-7-3(6(12)13)2-4(11)8(9,10)5(2)15-7/h2-3,5,7H,1H3,(H,12,13)/t2-,3-,5-,7-/m0/s1 | Synonyms: | (1S,3S,4S,5S)-7,7-dichloro-3-methoxy-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid | Definition date: | 2010-02-15 | Last modified: | 2024-09-27 | Identifier: | (1S,3S,4S,5S)-7,7-dichloro-3-methoxy-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid |
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 | NEH | Name: | ETHANAMINE | Formula: | C2 H7 N | SMILES: | NCC | InChi: | InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3 | Definition date: | 2005-03-17 | Last modified: | 2024-09-27 | Identifier: | ethanamine |
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 | PGU | Name: | N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-glutamic acid | Formula: | C13 H19 N2 O9 P | SMILES: | O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCC(=O)O | InChi: | InChI=1S/C13H19N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,10,15,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/t10-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-glutamic acid |
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 | N0A | Name: | 3-fluoro-L-phenylalanine | Formula: | C9 H10 F N O2 | SMILES: | NC(Cc1cccc(c1)F)C(=O)O | InChi: | InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 | Definition date: | 2019-04-26 | Last modified: | 2024-09-27 | Release date: | 2020-04-29 | Identifier: | 3-fluoro-L-phenylalanine |
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 | LR2 | Name: | ~{N}-pyridin-2-yl-2-selanyl-benzamide | Formula: | C12 H10 N2 O Se | SMILES: | [SeH]c1ccccc1C(=O)Nc2ccccn2 | InChi: | InChI=1S/C12H10N2OSe/c15-12(9-5-1-2-6-10(9)16)14-11-7-3-4-8-13-11/h1-8,16H,(H,13,14,15) | Definition date: | 2019-09-02 | Last modified: | 2024-09-27 | Release date: | 2020-03-18 | Identifier: | ~{N}-pyridin-2-yl-2-selanyl-benzamide |
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 | 5OH | Name: | (2S)-amino[(4R,6S)-2-amino-6-hydroxy-3,4,5,6-tetrahydropyrimidin-4-yl]ethanoic acid | Formula: | C6 H12 N4 O3 | SMILES: | N[CH]([CH]1C[CH](O)N=C(N)N1)C(O)=O | InChi: | InChI=1S/C6H12N4O3/c7-4(5(12)13)2-1-3(11)10-6(8)9-2/h2-4,11H,1,7H2,(H,12,13)(H3,8,9,10)/t2-,3+,4+/m1/s1 | Definition date: | 2010-02-05 | Last modified: | 2024-09-27 | Identifier: | (2S)-2-azanyl-2-[(4S,6R)-2-azanyl-4-hydroxy-1,4,5,6-tetrahydropyrimidin-6-yl]ethanoic acid |
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 | LCK | Name: | (Z)-N~6~-(2-carboxy-1-methylethylidene)-L-lysine | Formula: | C10 H18 N2 O4 | SMILES: | O=C(O)CC(=N/CCCCC(N)C(=O)O)C | InChi: | InChI=1S/C10H18N2O4/c1-7(6-9(13)14)12-5-3-2-4-8(11)10(15)16/h8H,2-6,11H2,1H3,(H,13,14)(H,15,16)/b12-7-/t8-/m0/s1 | Definition date: | 2008-02-15 | Last modified: | 2024-09-27 | Identifier: | (Z)-N~6~-(2-carboxy-1-methylethylidene)-L-lysine |
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 | TWZ | Name: | ExoSTWZ molecular tweezer | Formula: | C48 H39 N3 O10 P2 | SMILES: | OC(=O)Cn1cc(CCO[P](O)(=O)Oc2c3[CH]4C[CH](c5cc6[CH]7C[CH](c8ccccc78)c6cc45)c3c(O[P](O)(O)=O)c9[CH]%10C[CH](c%11cc%12[CH]%13C[CH](c%14ccccc%13%14)c%12cc%10%11)c29)nn1 | InChi: | InChI=1S/C48H39N3O10P2/c52-42(53)20-51-19-21(49-50-51)9-10-59-63(57,58)61-48-45-40-17-38(34-13-30-26-11-28(32(30)15-36(34)40)24-7-3-1-5-22(24)26)43(45)47(60-62(54,55)56)44-39-18-41(46(44)48)37-16-33-29-12-27(31(33)14-35(37)39)23-6-2-4-8-25(23)29/h1-8,13-16,19,26-29,38-41H,9-12,17-18,20H2,(H,52,53)(H,57,58)(H2,54,55,56)/t26-,27+,28+,29-,38-,39+,40+,41- | Definition date: | 2020-03-02 | Last modified: | 2024-09-27 | Release date: | 2021-03-31 |
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