| VCZ | Name: | 3-acetamido-4-methoxy-benzoic acid | Formula: | C10 H11 N O4 | SMILES: | COc1ccc(cc1NC(C)=O)C(O)=O | InChi: | InChI=1S/C10H11NO4/c1-6(12)11-8-5-7(10(13)14)3-4-9(8)15-2/h3-5H,1-2H3,(H,11,12)(H,13,14) | Definition date: | 2023-03-01 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 3-acetamido-4-methoxy-benzoic acid |
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| LEU | Name: | LEUCINE | Formula: | C6 H13 N O2 | SMILES: | O=C(O)C(N)CC(C)C | InChi: | InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2023-11-03 | Identifier: | L-leucine |
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| MED | Name: | D-METHIONINE | Formula: | C5 H11 N O2 S | SMILES: | O=C(O)C(N)CCSC | InChi: | InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 | Definition date: | 2002-01-18 | Last modified: | 2023-11-03 | Identifier: | D-methionine |
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| MET | Name: | METHIONINE | Formula: | C5 H11 N O2 S | SMILES: | O=C(O)C(N)CCSC | InChi: | InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2023-11-03 | Identifier: | L-methionine |
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| NVA | Name: | NORVALINE | Formula: | C5 H11 N O2 | SMILES: | O=C(O)C(N)CCC | InChi: | InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2023-11-03 | Identifier: | L-norvaline |
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| ECX | Name: | S-ethyl-L-cysteine | Formula: | C5 H11 N O2 S | SMILES: | O=C(O)C(N)CSCC | InChi: | InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 | Definition date: | 2009-09-28 | Last modified: | 2023-11-03 | Identifier: | S-ethyl-L-cysteine |
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| EE0 | Name: | (2~{R})-2-azanylpentanoic acid | Formula: | C5 H11 N O2 | SMILES: | CCC[CH](N)C(O)=O | InChi: | InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 | Definition date: | 2019-12-13 | Last modified: | 2023-11-03 | Release date: | 2020-10-28 | Identifier: | (2~{R})-2-azanylpentanoic acid |
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| DLE | Name: | D-LEUCINE | Formula: | C6 H13 N O2 | SMILES: | O=C(O)C(N)CC(C)C | InChi: | InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 | Definition date: | 1999-07-08 | Last modified: | 2023-11-03 | Identifier: | D-leucine |
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| ILE | Name: | ISOLEUCINE | Formula: | C6 H13 N O2 | SMILES: | O=C(O)C(N)C(C)CC | InChi: | InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2023-11-03 | Identifier: | L-isoleucine |
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| 8QA | Name: | (2S)-2-azanyl-6-[(5-oxidanyl-5-oxidanylidene-pentanethioyl)amino]hexanoic acid | Formula: | C11 H20 N2 O4 S | SMILES: | N[CH](CCCCNC(=S)CCCC(O)=O)C(O)=O | InChi: | InChI=1S/C11H20N2O4S/c12-8(11(16)17)4-1-2-7-13-9(18)5-3-6-10(14)15/h8H,1-7,12H2,(H,13,18)(H,14,15)(H,16,17)/t8-/m0/s1 | Definition date: | 2022-03-09 | Last modified: | 2023-09-01 | Release date: | 2023-09-06 | Identifier: | (2~{S})-2-azanyl-6-[(5-oxidanyl-5-oxidanylidene-pentanethioyl)amino]hexanoic acid |
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| WJL | Name: | 6-cyclopropyl-~{N}-(1~{H}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide | Formula: | C20 H20 N6 O | SMILES: | CC(C)n1ncc2c1nc(cc2C(=O)Nc3ccc4[nH]ncc4c3)C5CC5 | InChi: | InChI=1S/C20H20N6O/c1-11(2)26-19-16(10-22-26)15(8-18(24-19)12-3-4-12)20(27)23-14-5-6-17-13(7-14)9-21-25-17/h5-12H,3-4H2,1-2H3,(H,21,25)(H,23,27) | Definition date: | 2023-05-16 | Last modified: | 2023-08-25 | Release date: | 2023-08-30 | Identifier: | 6-cyclopropyl-~{N}-(1~{H}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide |
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| PWC | Name: | [(1~{S},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl] 4-[2-(2-azanylhydrazinyl)ethyl]benzoate | Formula: | C37 H44 Cl N5 O9 | SMILES: | CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)c3ccc(CCN=[N+]=[N-])cc3)[C]4(C)O[CH]4[CH](C)[CH]5C[C]1(O)NC(=O)O5 | InChi: | InChI=1S/C37H44ClN5O9/c1-21-8-7-9-29(49-6)37(47)20-28(50-35(46)41-37)22(2)33-36(3,52-33)30(51-34(45)25-12-10-23(11-13-25)14-15-40-42-39)19-31(44)43(4)26-17-24(16-21)18-27(48-5)32(26)38/h7-13,17-18,22,28-30,33,47H,14-16,19-20H2,1-6H3,(H,41,46)/b9-7+,21-8+/t22-,28+,29-,30+,33+,36+,37+/m1/s1 | Definition date: | 2022-10-05 | Last modified: | 2023-08-18 | Release date: | 2023-08-23 | Identifier: | [(1~{S},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl] 4-[2-(2-azanylhydrazinyl)ethyl]benzoate |
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| O8O | Name: | (10aP)-6-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione | Formula: | C25 H19 N O10 S2 | SMILES: | Oc1cc(ccc1O)S(=O)(=O)c1ccc(cc1)CN1c2cc(O)c(O)cc2c2cc(O)c(O)cc2S1(=O)=O | InChi: | InChI=1S/C25H19NO10S2/c27-19-6-5-15(7-20(19)28)37(33,34)14-3-1-13(2-4-14)12-26-18-10-23(31)21(29)8-16(18)17-9-22(30)24(32)11-25(17)38(26,35)36/h1-11,27-32H,12H2 | Definition date: | 2022-04-27 | Last modified: | 2023-04-07 | Release date: | 2023-04-12 | Identifier: | (10aP)-6-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione |
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| HFI | Name: | 1-methyl-9~{H}-pyrido[3,4-b]indol-7-ol | Formula: | C12 H10 N2 O | SMILES: | Cc1nccc2c1[nH]c3cc(O)ccc23 | InChi: | InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3 | Synonyms: | harmol | Definition date: | 2022-05-25 | Last modified: | 2023-03-31 | Release date: | 2023-04-05 | Identifier: | 1-methyl-9~{H}-pyrido[3,4-b]indol-7-ol |
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| KA6 | Name: | 1-methyl-4-(morpholine-4-carbonyl)-N-[(4S)-2-(pyrrolidin-1-yl)[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide | Formula: | C20 H24 N8 O3 | SMILES: | O=C(c1cnn(C)c1C(=O)Nc1cc2nc(nn2cc1)N1CCCC1)N1CCOCC1 | InChi: | InChI=1S/C20H24N8O3/c1-25-17(15(13-21-25)19(30)26-8-10-31-11-9-26)18(29)22-14-4-7-28-16(12-14)23-20(24-28)27-5-2-3-6-27/h4,7,12-13H,2-3,5-6,8-11H2,1H3,(H,22,29) | Definition date: | 2022-02-03 | Last modified: | 2022-10-07 | Release date: | 2022-10-12 | Identifier: | 1-methyl-4-(morpholine-4-carbonyl)-N-[(4S)-2-(pyrrolidin-1-yl)[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide |
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| M1I | Name: | 5-[3-methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethyl-pyridin-2-one | Formula: | C23 H31 N3 O2 | SMILES: | COc1cc(ccc1C2(CC2)N3CCN(C)CC3)C4=CN(C)C(=O)C(=C4C)C | InChi: | InChI=1S/C23H31N3O2/c1-16-17(2)22(27)25(4)15-19(16)18-6-7-20(21(14-18)28-5)23(8-9-23)26-12-10-24(3)11-13-26/h6-7,14-15H,8-13H2,1-5H3 | Definition date: | 2022-07-20 | Last modified: | 2022-08-26 | Release date: | 2022-08-31 | Identifier: | 5-[3-methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethyl-pyridin-2-one |
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| XR4 | Name: | N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide) | Formula: | C68 H88 Cl2 F2 N14 O13 S2 | SMILES: | c6(C(NC5CCN(C(=O)CCOCCOCCOCCOCCOCCC(N1CCC(CC1)NC(=O)c2c(cc(cc2)Nc3ncc(c(n3)Nc4cc(c(cc4)Cl)NS(C(C)(C)C)(=O)=O)C)F)=O)CC5)=O)ccc(cc6F)Nc7nc(c(C)cn7)Nc8ccc(c(c8)NS(C(C)(C)C)(=O)=O)Cl | InChi: | InChI=1S/C68H88Cl2F2N14O13S2/c1-43-41-73-65(81-61(43)75-49-11-15-53(69)57(39-49)83-100(91,92)67(3,4)5)79-47-9-13-51(55(71)37-47)63(89)77-45-17-23-85(24-18-45)59(87)21-27-95-29-31-97-33-35-99-36-34-98-32-30-96-28-22-60(88)86-25-19-46(20-26-86)78-64(90)52-14-10-48(38-56(52)72)80-66-74-42-44(2)62(82-66)76-50-12-16-54(70)58(40-50)84-101(93,94)68(6,7)8/h9-16,37-42,45-46,83-84H,17-36H2,1-8H3,(H,77,89)(H,78,90)(H2,73,75,79,81)(H2,74,76,80,82) | Definition date: | 2021-01-07 | Last modified: | 2022-01-07 | Release date: | 2022-01-12 | Identifier: | N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide) |
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| 1I1 | Name: | ((2-(6-amino-9H-purin-9-yl)ethyl)-L-seryl)phosphoramidic acid | Formula: | C10 H16 N7 O5 P | SMILES: | Nc1ncnc2n(CCN[CH](CO)C(=O)N[P](O)(O)=O)cnc12 | InChi: | InChI=1S/C10H16N7O5P/c11-8-7-9(14-4-13-8)17(5-15-7)2-1-12-6(3-18)10(19)16-23(20,21)22/h4-6,12,18H,1-3H2,(H2,11,13,14)(H3,16,19,20,21,22)/t6-/m0/s1 | Definition date: | 2021-06-10 | Last modified: | 2021-12-03 | Release date: | 2021-12-08 | Identifier: | [[(2~{S})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-oxidanyl-propanoyl]amino]phosphonic acid |
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| RY2 | Name: | (3-(1H-tetrazol-5-yl)phenyl)boronic acid | Formula: | C7 H7 B N4 O2 | SMILES: | OB(O)c1cccc(c1)c2n[nH]nn2 | InChi: | InChI=1S/C7H7BN4O2/c13-8(14)6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4,13-14H,(H,9,10,11,12) | Synonyms: | [3-(2H-1,2,3,4-tetrazol-5-yl)phenyl]boronic acid | Definition date: | 2020-10-31 | Last modified: | 2021-08-06 | Release date: | 2021-08-11 | Identifier: | [3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]boronic acid |
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| YA4 | Name: | [(2~{R},3~{S},4~{S})-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphinic acid | Formula: | C5 H11 O6 P S | SMILES: | O[CH]1CO[CH](CO[P](O)(S)=O)[CH]1O | InChi: | InChI=1S/C5H11O6PS/c6-3-1-10-4(5(3)7)2-11-12(8,9)13/h3-7H,1-2H2,(H2,8,9,13)/t3-,4+,5-/m0/s1 | Definition date: | 2021-02-12 | Last modified: | 2021-07-30 | Release date: | 2021-08-04 | Identifier: | [(2~{R},3~{S},4~{S})-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphinic acid |
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| MCT | Name: | 4-METHYLCATECHOL | Formula: | C7 H8 O2 | SMILES: | Oc1ccc(cc1O)C | InChi: | InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 | Synonyms: | 4-METHYL-1,2-BENZENEDIOL | Definition date: | 1999-12-17 | Last modified: | 2021-03-13 | Identifier: | 4-methylbenzene-1,2-diol |
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| 90O | Name: | (1R,2S,3R)-5-[(E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-oxidanylpropyl)cyclohex-4-ene-1,3-diol | Formula: | C29 H48 O4 | SMILES: | C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(=CCC[C]12C)C=CC3=C[CH](O)[CH](CCCO)[CH](O)C3 | InChi: | InChI=1S/C29H48O4/c1-20(8-5-15-28(2,3)33)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(31)23(10-7-17-30)27(32)19-21/h9,11-12,18,20,23-27,30-33H,5-8,10,13-17,19H2,1-4H3/b12-11+/t20-,23-,24-,25-,26-,27-,29-/m1/s1 | Synonyms: | (1R,2S,3R)-5-[(E)-2-{(1R,3aS,7aR)-1-[(R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl}vinyl]-2-(3-hydroxypropyl)cyclohex-4-ene-1,3-diol | Definition date: | 2017-11-22 | Last modified: | 2021-03-13 | Release date: | 2018-04-11 | Identifier: | (1~{R},2~{S},3~{R})-5-[(~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-1,2,3,3~{a},6,7-hexahydroinden-4-yl]ethenyl]-2-(3-oxidanylpropyl)cyclohex-4-ene-1,3-diol |
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| BB2 | Name: | ACTINONIN | Formula: | C19 H35 N3 O5 | SMILES: | O=C(N1C(CO)CCC1)C(NC(=O)C(CC(=O)NO)CCCCC)C(C)C | InChi: | InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1 | Synonyms: | 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2-HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]-AMIDE | Definition date: | 2000-10-23 | Last modified: | 2021-03-01 | Identifier: | (2R)-N~4~-hydroxy-N~1~-[(1S)-1-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-2-methylpropyl]-2-pentylbutanediamide |
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| 5LY | Name: | 1-[[(2~{R},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole | Formula: | C19 H17 Cl2 N3 O3 | SMILES: | C[CH]1CO[C](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl | InChi: | InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3/t13-,19+/m1/s1 | Synonyms: | Difenoconazole | Definition date: | 2015-10-21 | Last modified: | 2021-03-01 | Release date: | 2016-02-10 | Identifier: | 1-[[(2~{R},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole |
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| 5LZ | Name: | 1-[[(2~{S},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole | Formula: | C19 H17 Cl2 N3 O3 | SMILES: | C[CH]1CO[C](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl | InChi: | InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3/t13-,19-/m1/s1 | Synonyms: | Difenoconazole | Definition date: | 2015-10-21 | Last modified: | 2021-03-01 | Release date: | 2016-02-10 | Identifier: | 1-[[(2~{S},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole |
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