| OM0 | Name: | (1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol | Formula: | C7 H11 Br O5 | SMILES: | OC1C(CO)=C(Br)C(O)C(O)C1O | InChi: | InChI=1S/C7H11BrO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h4-7,9-13H,1H2/t4-,5+,6+,7+/m1/s1 | Synonyms: | C5a-bromo-valienide | Definition date: | 2022-05-12 | Last modified: | 2024-09-27 | Release date: | 2023-04-05 | Identifier: | (1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol |
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| TCA | Name: | PHENYLETHYLENECARBOXYLIC ACID | Formula: | C9 H8 O2 | SMILES: | O=C(O)C=Cc1ccccc1 | InChi: | InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | (2E)-3-phenylprop-2-enoic acid |
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| O4L | Name: | N-(3-acetyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide | Formula: | C17 H16 N4 O3 | SMILES: | CC(=O)c1cc(C)n(NC(=O)C2=NNC(=O)c3ccccc32)c1C | InChi: | InChI=1S/C17H16N4O3/c1-9-8-14(11(3)22)10(2)21(9)20-17(24)15-12-6-4-5-7-13(12)16(23)19-18-15/h4-8H,1-3H3,(H,19,23)(H,20,24) | Definition date: | 2023-08-16 | Last modified: | 2024-09-27 | Release date: | 2023-11-08 | Identifier: | N-(3-acetyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide |
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| MOH | Name: | METHANOL | Formula: | C H4 O | SMILES: | OC | InChi: | InChI=1S/CH4O/c1-2/h2H,1H3 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | methanol |
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| FMT | Name: | FORMIC ACID | Formula: | C H2 O2 | SMILES: | O=CO | InChi: | InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3) | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | formic acid |
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| 81R | Name: | (4R)-4,5-disulfanyl-L-norvaline | Formula: | C5 H11 N O2 S2 | SMILES: | O=C(O)C(N)CC(S)CS | InChi: | InChI=1S/C5H11NO2S2/c6-4(5(7)8)1-3(10)2-9/h3-4,9-10H,1-2,6H2,(H,7,8)/t3-,4+/m1/s1 | Definition date: | 2014-02-19 | Last modified: | 2024-09-27 | Release date: | 2014-09-24 | Identifier: | (4R)-4,5-disulfanyl-L-norvaline |
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| 81S | Name: | (4S)-4,5-disulfanyl-L-norvaline | Formula: | C5 H11 N O2 S2 | SMILES: | O=C(O)C(N)CC(S)CS | InChi: | InChI=1S/C5H11NO2S2/c6-4(5(7)8)1-3(10)2-9/h3-4,9-10H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1 | Definition date: | 2014-02-19 | Last modified: | 2024-09-27 | Release date: | 2014-09-24 | Identifier: | (4S)-4,5-disulfanyl-L-norvaline |
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| 1BO | Name: | 1-BUTANOL | Formula: | C4 H10 O | SMILES: | OCCCC | InChi: | InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 | Synonyms: | BUTAN-1-OL | Definition date: | 2000-11-07 | Last modified: | 2024-09-27 | Identifier: | butan-1-ol |
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| WJ9 | Name: | (3~{S})-~{N}-[4-methyl-3-[2-morpholin-4-yl-6-[[(2~{R})-1-oxidanylpropan-2-yl]amino]pyridin-4-yl]phenyl]-3-[2,2,2-tris(fluoranyl)ethyl]pyrrolidine-1-carboxamide | Formula: | C26 H34 F3 N5 O3 | SMILES: | C[CH](CO)Nc1cc(cc(n1)N2CCOCC2)c3cc(NC(=O)N4CC[CH](C4)CC(F)(F)F)ccc3C | InChi: | InChI=1S/C26H34F3N5O3/c1-17-3-4-21(31-25(36)34-6-5-19(15-34)14-26(27,28)29)13-22(17)20-11-23(30-18(2)16-35)32-24(12-20)33-7-9-37-10-8-33/h3-4,11-13,18-19,35H,5-10,14-16H2,1-2H3,(H,30,32)(H,31,36)/t18-,19+/m1/s1 | Definition date: | 2023-10-05 | Last modified: | 2024-01-19 | Release date: | 2024-01-24 | Identifier: | (3~{S})-~{N}-[4-methyl-3-[2-morpholin-4-yl-6-[[(2~{R})-1-oxidanylpropan-2-yl]amino]pyridin-4-yl]phenyl]-3-[2,2,2-tris(fluoranyl)ethyl]pyrrolidine-1-carboxamide |
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| TRP | Name: | TRYPTOPHAN | Formula: | C11 H12 N2 O2 | SMILES: | O=C(O)C(N)Cc2c1ccccc1nc2 | InChi: | InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2023-11-03 | Identifier: | L-tryptophan |
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| K5R | Name: | 6-cyclopropyl-N-[4-(dimethylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide | Formula: | C21 H21 N7 O2 | SMILES: | O=C(Nc1cnccc1C(=O)N(C)C)c1nc(ccc1Nc1cncnc1)C1CC1 | InChi: | InChI=1S/C21H21N7O2/c1-28(2)21(30)15-7-8-22-11-18(15)27-20(29)19-17(25-14-9-23-12-24-10-14)6-5-16(26-19)13-3-4-13/h5-13,25H,3-4H2,1-2H3,(H,27,29) | Definition date: | 2022-02-03 | Last modified: | 2022-10-07 | Release date: | 2022-10-12 | Identifier: | 6-cyclopropyl-N-[4-(dimethylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
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| 6I2 | Name: | {2-[(3-{[4-(2-{[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid | Formula: | C46 H43 N3 O6 | SMILES: | O=C(O)Cc1c2cc(C)ccc2oc1C#Cc1cccc(c1)CNCCN1CCN(CC1)Cc1cccc(c1)C#Cc1oc2ccc(C)cc2c1CC(=O)O | InChi: | InChI=1S/C46H43N3O6/c1-31-9-13-41-37(23-31)39(27-45(50)51)43(54-41)15-11-33-5-3-7-35(25-33)29-47-17-18-48-19-21-49(22-20-48)30-36-8-4-6-34(26-36)12-16-44-40(28-46(52)53)38-24-32(2)10-14-42(38)55-44/h3-10,13-14,23-26,47H,17-22,27-30H2,1-2H3,(H,50,51)(H,52,53) | Definition date: | 2021-08-05 | Last modified: | 2022-08-05 | Release date: | 2022-08-10 | Identifier: | {2-[(3-{[4-(2-{[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid |
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| TGI | Name: | Tiagabine | Formula: | C20 H25 N O2 S2 | SMILES: | Cc1ccsc1C(=CCCN1CCCC(C1)C(=O)O)c1sccc1C | InChi: | InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1 | Synonyms: | (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid | Definition date: | 2021-10-20 | Last modified: | 2022-06-03 | Release date: | 2022-06-08 | Identifier: | (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid |
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| J66 | Name: | 2-oxidanylisoindole-1,3-dione | Formula: | C8 H5 N O3 | SMILES: | ON1C(=O)c2ccccc2C1=O | InChi: | InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h1-4,12H | Definition date: | 2021-04-13 | Last modified: | 2022-05-06 | Release date: | 2022-05-11 | Identifier: | 2-oxidanylisoindole-1,3-dione |
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| 7U8 | Name: | methyl 4-[5,6-bis(chloranyl)-1H-indol-3-yl]-3-(5-chloranyl-1H-indol-3-yl)-1H-pyrrole-2-carboxylate | Formula: | C22 H14 Cl3 N3 O2 | SMILES: | COC(=O)c1[nH]cc(c2c[nH]c3cc(Cl)c(Cl)cc23)c1c4c[nH]c5ccc(Cl)cc45 | InChi: | InChI=1S/C22H14Cl3N3O2/c1-30-22(29)21-20(14-8-26-18-3-2-10(23)4-11(14)18)15(9-28-21)13-7-27-19-6-17(25)16(24)5-12(13)19/h2-9,26-28H,1H3 | Synonyms: | Lynamicin B | Definition date: | 2021-10-26 | Last modified: | 2022-02-25 | Release date: | 2022-03-02 | Identifier: | methyl 4-[5,6-bis(chloranyl)-1~{H}-indol-3-yl]-3-(5-chloranyl-1~{H}-indol-3-yl)-1~{H}-pyrrole-2-carboxylate |
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| HV6 | Name: | (Z)-4,4,5,5,5-pentakis(fluoranyl)-1-(4-methoxy-2-oxidanyl-phenyl)-3-oxidanyl-pent-2-en-1-one | Formula: | C12 H9 F5 O4 | SMILES: | COc1ccc(c(O)c1)C(=O)C=C(O)C(F)(F)C(F)(F)F | InChi: | InChI=1S/C12H9F5O4/c1-21-6-2-3-7(8(18)4-6)9(19)5-10(20)11(13,14)12(15,16)17/h2-5,18,20H,1H3/b10-5- | Definition date: | 2021-02-05 | Last modified: | 2021-08-13 | Release date: | 2021-08-18 | Identifier: | (~{Z})-4,4,5,5,5-pentakis(fluoranyl)-1-(4-methoxy-2-oxidanyl-phenyl)-3-oxidanyl-pent-2-en-1-one |
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| UUT | Name: | (2S)-2-{[(2S)-2-{[(2S)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol | Formula: | C9 H20 O4 | SMILES: | C[CH](O)CO[CH](C)CO[CH](C)CO | InChi: | InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3/t7-,8-,9-/m0/s1 | Synonyms: | (2~{S})-2-[(2~{S})-2-[(2~{S})-2-oxidanylpropoxy]propoxy]propan-1-ol | Definition date: | 2021-03-23 | Last modified: | 2021-07-09 | Release date: | 2021-07-14 | Identifier: | (2~{S})-2-[(2~{S})-2-[(2~{S})-2-oxidanylpropoxy]propoxy]propan-1-ol |
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| UWT | Name: | (2R)-2-[(2S)-2-[(2S)-2-oxidanylpropoxy]propoxy]propan-1-ol | Formula: | C9 H20 O4 | SMILES: | C[CH](O)CO[CH](C)CO[CH](C)CO | InChi: | InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3/t7-,8+,9-/m0/s1 | Synonyms: | (2~{R})-2-[(2~{S})-2-[(2~{S})-2-oxidanylpropoxy]propoxy]propan-1-ol | Definition date: | 2021-03-24 | Last modified: | 2021-07-09 | Release date: | 2021-07-14 | Identifier: | (2~{R})-2-[(2~{S})-2-[(2~{S})-2-oxidanylpropoxy]propoxy]propan-1-ol |
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| IRF | Name: | 1-DEOXY-1-(8-IODO-7-METHYL-2,4-DIOXO-3,4-DIHYDROBENZO[G]PTERIDIN-10(2H)-YL)-D-RIBITOL | Formula: | C16 H17 I N4 O6 | SMILES: | Ic2cc1N(C3=NC(=O)NC(=O)C3=Nc1cc2C)CC(O)C(O)C(O)CO | InChi: | InChI=1S/C16H17IN4O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,22-25H,4-5H2,1H3,(H,20,26,27)/t10-,11+,13-/m0/s1 | Synonyms: | 8-IODO-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL) | Definition date: | 2006-08-01 | Last modified: | 2021-03-13 | Identifier: | 1-deoxy-1-(8-iodo-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol |
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| CRN | Name: | N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE | Formula: | C4 H9 N3 O2 | SMILES: | O=C(O)CN(C(=[N@H])N)C | InChi: | InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) | Synonyms: | CREATINE | Definition date: | 2003-12-30 | Last modified: | 2021-03-01 | Identifier: | N-carbamimidoyl-N-methylglycine |
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| 1BU | Name: | 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea | Formula: | C29 H30 N8 O | SMILES: | O=C(Nc3ccc(Nc2ncnc1c2cc(N)cc1)cc3)Nc5cc(nn5c4cccc(c4)C)C(C)(C)C | InChi: | InChI=1S/C29H30N8O/c1-18-6-5-7-22(14-18)37-26(16-25(36-37)29(2,3)4)35-28(38)34-21-11-9-20(10-12-21)33-27-23-15-19(30)8-13-24(23)31-17-32-27/h5-17H,30H2,1-4H3,(H,31,32,33)(H2,34,35,38) | Synonyms: | 1-[4-(6-Amino-quinazolin-4-ylamino)-phenyl]-3-(5-tert-butyl-2-m-tolyl-2H-pyrazol-3-yl)-urea | Definition date: | 2008-11-05 | Last modified: | 2021-03-01 | Identifier: | 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea |
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| WH1 | Name: | N-methyl-N-[2-(pyridin-2-yl)ethyl]benzamide | Formula: | C15 H16 N2 O | SMILES: | n1c(cccc1)CCN(C(=O)c2ccccc2)C | InChi: | InChI=1S/C15H16N2O/c1-17(12-10-14-9-5-6-11-16-14)15(18)13-7-3-2-4-8-13/h2-9,11H,10,12H2,1H3 | Definition date: | 2020-10-30 | Last modified: | 2020-11-06 | Release date: | 2020-11-11 | Identifier: | N-methyl-N-[2-(pyridin-2-yl)ethyl]benzamide |
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| QPM | Name: | 4-amino-2,2,6,6-tetramethylpiperidin-1-ol | Formula: | C9 H19 N2 O | SMILES: | N1([O-])C(C)(C)CC(CC1(C)C)N | InChi: | InChI=1S/C9H19N2O/c1-8(2)5-7(10)6-9(3,4)11(8)12/h7H,5-6,10H2,1-4H3/q-1 | Synonyms: | 4-Amino-TEMPO | Definition date: | 2019-12-06 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | 4-amino-2,2,6,6-tetramethylpiperidin-1-olate |
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| VKS | Name: | (3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine | Formula: | C18 H24 Cl N7 O S | SMILES: | c1cc(c(c(N)n1)Cl)Sc2ncc(nc2N)N4CCC3(C(C(OC3)C)N)CC4 | InChi: | InChI=1S/C18H24ClN7OS/c1-10-14(20)18(9-27-10)3-6-26(7-4-18)12-8-24-17(16(22)25-12)28-11-2-5-23-15(21)13(11)19/h2,5,8,10,14H,3-4,6-7,9,20H2,1H3,(H2,21,23)(H2,22,25)/t10-,14+/m0/s1 | Definition date: | 2020-08-24 | Last modified: | 2020-09-18 | Release date: | 2020-09-23 | Identifier: | (3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine |
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| AQ4 | Name: | [6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE | Formula: | C22 H23 N3 O4 | SMILES: | n2c1c(cc(OCCOC)c(OCCOC)c1)c(nc2)Nc3cc(C#C)ccc3 | InChi: | 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) | Synonyms: | ERLOTINIB | Definition date: | 2002-06-26 | Last modified: | 2020-06-17 | Identifier: | N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine |
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