 | | WCF | | Name: | 4-[(2~{S})-5-chloranyl-6-fluoranyl-2-phenyl-2-[(2~{S})-pyrrolidin-2-yl]-3~{H}-1-benzofuran-4-yl]-5-fluoranyl-6-(2-hydroxyethyloxy)-~{N}-methyl-pyridine-3-carboxamide | | Formula: | C27 H26 Cl F2 N3 O4 | | SMILES: | CNC(=O)c1cnc(OCCO)c(F)c1c2c(Cl)c(F)cc3O[C](Cc23)([CH]4CCCN4)c5ccccc5 | | InChi: | InChI=1S/C27H26ClF2N3O4/c1-31-25(35)17-14-33-26(36-11-10-34)24(30)22(17)21-16-13-27(20-8-5-9-32-20,15-6-3-2-4-7-15)37-19(16)12-18(29)23(21)28/h2-4,6-7,12,14,20,32,34H,5,8-11,13H2,1H3,(H,31,35)/t20-,27-/m0/s1 | | Definition date: | 2023-05-11 | | Last modified: | 2024-04-05 | | Release date: | 2024-04-10 | | Identifier: | 4-[(2~{S})-5-chloranyl-6-fluoranyl-2-phenyl-2-[(2~{S})-pyrrolidin-2-yl]-3~{H}-1-benzofuran-4-yl]-5-fluoranyl-6-(2-hydroxyethyloxy)-~{N}-methyl-pyridine-3-carboxamide |
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 | | XP6 | | Name: | Norbaeocystin | | Formula: | C10 H13 N2 O4 P | | SMILES: | NCCc1c[nH]c2cccc(O[P](O)(O)=O)c12 | | InChi: | InChI=1S/C10H13N2O4P/c11-5-4-7-6-12-8-2-1-3-9(10(7)8)16-17(13,14)15/h1-3,6,12H,4-5,11H2,(H2,13,14,15) | | Synonyms: | [3-(2-azanylethyl)-1~{H}-indol-4-yl] dihydrogen phosphate | | Definition date: | 2023-06-08 | | Last modified: | 2024-03-29 | | Release date: | 2024-04-03 | | Identifier: | [3-(2-azanylethyl)-1~{H}-indol-4-yl] dihydrogen phosphate |
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 | | XPN | | Name: | Baeocystin | | Formula: | C11 H15 N2 O4 P | | SMILES: | CNCCc1c[nH]c2cccc(O[P](O)(O)=O)c12 | | InChi: | InChI=1S/C11H15N2O4P/c1-12-6-5-8-7-13-9-3-2-4-10(11(8)9)17-18(14,15)16/h2-4,7,12-13H,5-6H2,1H3,(H2,14,15,16) | | Synonyms: | [3-[2-(methylamino)ethyl]-1~{H}-indol-4-yl] dihydrogen phosphate | | Definition date: | 2023-06-08 | | Last modified: | 2024-03-29 | | Release date: | 2024-04-03 | | Identifier: | [3-[2-(methylamino)ethyl]-1~{H}-indol-4-yl] dihydrogen phosphate |
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 | | A1AFY | | Name: | (R)-mevaldehyde | | Formula: | C6 H10 O4 | | SMILES: | CC(O)(CC=O)CC(O)=O | | InChi: | InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/t6-/m1/s1 | | Synonyms: | (3R)-3-hydroxy-3-methyl-5-oxopentanoic acid | | Definition date: | 2024-02-26 | | Last modified: | 2024-03-15 | | Release date: | 2024-03-20 | | Identifier: | (3R)-3-hydroxy-3-methyl-5-oxopentanoic acid |
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 | | ULR | | Name: | 4-[(3~{S})-3-ethylpiperazin-1-yl]-2-fluoranyl-~{N}-(2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide | | Formula: | C20 H23 F N6 O | | SMILES: | CC[CH]1CN(CCN1)c2ccc(c(F)c2)C(=O)Nc3cn4cc(C)nc4cn3 | | InChi: | InChI=1S/C20H23FN6O/c1-3-14-11-26(7-6-22-14)15-4-5-16(17(21)8-15)20(28)25-18-12-27-10-13(2)24-19(27)9-23-18/h4-5,8-10,12,14,22H,3,6-7,11H2,1-2H3,(H,25,28)/t14-/m0/s1 | | Synonyms: | SMN-CY | | Definition date: | 2023-02-07 | | Last modified: | 2024-02-16 | | Release date: | 2024-02-21 | | Identifier: | 4-[(3~{S})-3-ethylpiperazin-1-yl]-2-fluoranyl-~{N}-(2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide |
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 | | YAE | | Name: | (E)-S-ethyl-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-homocysteine | | Formula: | C14 H21 N2 O7 P S | | SMILES: | Oc1c(/C=N/C(CCSCC)C(=O)O)c(cnc1C)COP(=O)(O)O | | InChi: | InChI=1S/C14H21N2O7PS/c1-3-25-5-4-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6-7,12,17H,3-5,8H2,1-2H3,(H,18,19)(H2,20,21,22) | | Definition date: | 2023-11-29 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | (E)-S-ethyl-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-homocysteine |
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 | | RM3 | | Name: | 2-(3-chlorophenyl)-N-[7-(dimethylamino)isoquinolin-4-yl]acetamide | | Formula: | C19 H18 Cl N3 O | | SMILES: | Clc1cccc(c1)CC(=O)Nc1cncc2cc(ccc21)N(C)C | | InChi: | InChI=1S/C19H18ClN3O/c1-23(2)16-6-7-17-14(10-16)11-21-12-18(17)22-19(24)9-13-4-3-5-15(20)8-13/h3-8,10-12H,9H2,1-2H3,(H,22,24) | | Definition date: | 2023-08-22 | | Last modified: | 2023-11-03 | | Release date: | 2023-11-08 | | Identifier: | 2-(3-chlorophenyl)-N-[7-(dimethylamino)isoquinolin-4-yl]acetamide |
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 | | FNE | | Name: | (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI) | | Formula: | C3 Fe Ni O3 S | | SMILES: | [Fe]S[Ni].[C-]#[O+].[C-]#[O+].[C-]#[O+] | | InChi: | InChI=1S/3CO.Fe.Ni.S/c3*1-2 | | Definition date: | 2000-06-21 | | Last modified: | 2023-09-23 | | Identifier: | 3,3,3-tris($l^{3}-oxidanylidynemethyl)-1-thia-2$l^{2}-nickela-3$l^{5}-ferracyclopropane |
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 | | FSX | | Name: | BIS-(MU-2-OXO),[(MU-3--SULFIDO)-BIS(MU-2--SULFIDO)-TRIS(CYS-S)-TRI-IRON] (AQUA)(GLU-O)IRON(II) | | Formula: | Fe4 O3 S3 | | SMILES: | O.O1[Fe]O[Fe]2S[Fe]S[Fe]1S2 | | InChi: | InChI=1S/4Fe.H2O.2O.3S/h | | Synonyms: | FE4-S3-O3 CLUSTER | | Definition date: | 2000-06-21 | | Last modified: | 2023-09-23 |
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 | | SOC | | Name: | DIOXYSELENOCYSTEINE | | Formula: | C3 H7 N O4 Se | | SMILES: | O=C(O)C(N)C[SeH](=O)=O | | InChi: | InChI=1S/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2,9H,1,4H2,(H,5,6)/t2-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2023-09-16 | | Identifier: | 3-(dioxidoselanyl)-L-alanine |
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 | | UG6 | | Name: | methyl N-acetyl-L-cysteinate | | Formula: | C6 H11 N O3 S | | SMILES: | COC(=O)C(NC(=O)C)CS | | InChi: | InChI=1S/C6H11NO3S/c1-4(8)7-5(3-11)6(9)10-2/h5,11H,3H2,1-2H3,(H,7,8)/t5-/m0/s1 | | Definition date: | 2022-08-18 | | Last modified: | 2023-08-18 | | Release date: | 2023-08-23 | | Identifier: | methyl N-acetyl-L-cysteinate |
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 | | UCX | | Name: | (3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-yn-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione | | Formula: | C30 H38 F N3 O6 | | SMILES: | CC(C)C1OC(=O)C2CCCN2C(=O)c2nc(oc2)CC(F)CC(O)C=C(C)C=CCNC(=O)C=CC1CC#C | | InChi: | InChI=1S/C30H38FN3O6/c1-5-8-21-11-12-26(36)32-13-6-9-20(4)15-23(35)16-22(31)17-27-33-24(18-39-27)29(37)34-14-7-10-25(34)30(38)40-28(21)19(2)3/h1,6,9,11-12,15,18-19,21-23,25,28,35H,7-8,10,13-14,16-17H2,2-4H3,(H,32,36)/b9-6+,12-11+,20-15+/t21-,22-,23-,25-,28-/m1/s1 | | Definition date: | 2022-08-17 | | Last modified: | 2023-06-23 | | Release date: | 2023-06-28 | | Identifier: | (3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-yn-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione |
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 | | TJ9 | | Name: | ~{N}-[5-(2-azanyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]ethanamide | | Formula: | C9 H10 N4 O S2 | | SMILES: | CC(=O)Nc1sc(c(C)n1)c2csc(N)n2 | | InChi: | InChI=1S/C9H10N4OS2/c1-4-7(6-3-15-8(10)13-6)16-9(11-4)12-5(2)14/h3H,1-2H3,(H2,10,13)(H,11,12,14) | | Definition date: | 2023-01-05 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | ~{N}-[5-(2-azanyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]ethanamide |
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 | | XGZ | | Name: | Mycothiol | | Formula: | C17 H30 N2 O12 S | | SMILES: | CC(=O)NC(CS)C(=O)NC1C(O)C(O)C(CO)OC1OC1C(O)C(O)C(O)C(O)C1O | | InChi: | InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1 | | Synonyms: | (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside | | Definition date: | 2022-11-16 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside |
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 | | 648 | | Name: | 1-[3-(thiophen-3-yl)benzyl]piperidin-2-one | | Formula: | C16 H17 N O S | | SMILES: | C1CC(=O)N(CC1)Cc2cc(ccc2)c3ccsc3 | | InChi: | InChI=1S/C16H17NOS/c18-16-6-1-2-8-17(16)11-13-4-3-5-14(10-13)15-7-9-19-12-15/h3-5,7,9-10,12H,1-2,6,8,11H2 | | Definition date: | 2016-01-23 | | Last modified: | 2023-02-03 | | Release date: | 2023-02-08 | | Identifier: | 1-[3-(thiophen-3-yl)benzyl]piperidin-2-one |
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 | | I3L | | Name: | allyl-cysteine | | Formula: | C6 H11 N O2 S | | SMILES: | N[CH](CSCC=C)C(O)=O | | InChi: | InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1 | | Definition date: | 2022-02-10 | | Last modified: | 2023-01-13 | | Release date: | 2023-01-18 | | Identifier: | (2~{R})-2-azanyl-3-prop-2-enylsulfanyl-propanoic acid |
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 | | XG8 | | Name: | N-[(3M)-3-(thiophen-2-yl)benzene-1-sulfonyl]-L-cysteinamide | | Formula: | C13 H14 N2 O3 S3 | | SMILES: | SCC(N)C(=O)NS(=O)(=O)c1cccc(c1)c1cccs1 | | InChi: | InChI=1S/C13H14N2O3S3/c14-11(8-19)13(16)15-21(17,18)10-4-1-3-9(7-10)12-5-2-6-20-12/h1-7,11,19H,8,14H2,(H,15,16)/t11-/m0/s1 | | Definition date: | 2022-11-15 | | Last modified: | 2022-12-02 | | Release date: | 2022-12-07 | | Identifier: | N-[(3M)-3-(thiophen-2-yl)benzene-1-sulfonyl]-L-cysteinamide |
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 | | XGC | | Name: | N-[(3M)-3-(6-methoxypyridin-3-yl)benzene-1-sulfonyl]-L-cysteinamide | | Formula: | C15 H17 N3 O4 S2 | | SMILES: | COc1ccc(cn1)c1cccc(c1)S(=O)(=O)NC(=O)C(N)CS | | InChi: | InChI=1S/C15H17N3O4S2/c1-22-14-6-5-11(8-17-14)10-3-2-4-12(7-10)24(20,21)18-15(19)13(16)9-23/h2-8,13,23H,9,16H2,1H3,(H,18,19)/t13-/m0/s1 | | Definition date: | 2022-11-15 | | Last modified: | 2022-12-02 | | Release date: | 2022-12-07 | | Identifier: | N-[(3M)-3-(6-methoxypyridin-3-yl)benzene-1-sulfonyl]-L-cysteinamide |
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 | | IZ6 | | Name: | 1-phenyl-3-(1-phenyl-1H-pyrazol-5-yl)-5,6-dihydropyridazin-4(1H)-one | | Formula: | C19 H16 N4 O | | SMILES: | O=C1CCN(N=C1c1ccnn1c1ccccc1)c1ccccc1 | | InChi: | InChI=1S/C19H16N4O/c24-18-12-14-22(15-7-3-1-4-8-15)21-19(18)17-11-13-20-23(17)16-9-5-2-6-10-16/h1-11,13H,12,14H2 | | Definition date: | 2022-02-01 | | Last modified: | 2022-10-07 | | Release date: | 2022-10-12 | | Identifier: | 1-phenyl-3-(1-phenyl-1H-pyrazol-5-yl)-5,6-dihydropyridazin-4(1H)-one |
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 | | IYY | | Name: | L-cystine | | Formula: | C6 H12 N2 O4 S2 | | SMILES: | N[CH](CSSC[CH](N)C(O)=O)C(O)=O | | InChi: | InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 | | Synonyms: | (2R)-2-azanyl-3-[[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]disulfanyl]propanoic acid | | Definition date: | 2022-04-20 | | Last modified: | 2022-08-26 | | Release date: | 2022-08-31 | | Identifier: | (2~{R})-2-azanyl-3-[[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]disulfanyl]propanoic acid |
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 | | 9IK | | Name: | ~{N}-(4-phenoxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine | | Formula: | C18 H14 N4 O | | SMILES: | [nH]1ccc2c1ncnc2Nc3ccc(Oc4ccccc4)cc3 | | InChi: | InChI=1S/C18H14N4O/c1-2-4-14(5-3-1)23-15-8-6-13(7-9-15)22-18-16-10-11-19-17(16)20-12-21-18/h1-12H,(H2,19,20,21,22) | | Definition date: | 2021-11-12 | | Last modified: | 2022-08-22 | | Release date: | 2022-03-09 | | Identifier: | ~{N}-(4-phenoxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine |
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 | | HVF | | Name: | Equisetin | | Formula: | C22 H31 N O4 | | SMILES: | CC=C[CH]1C=C[CH]2C[CH](C)CC[CH]2[C]1(C)C(=O)C3=C(O)[CH](CO)N(C)C3=O | | InChi: | InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24-25H,7,10-12H2,1-4H3/b6-5+/t13-,14-,15+,16-,17-,22-/m1/s1 | | Synonyms: | (2R)-4-[[(1S,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]carbonyl]-2-(hydroxymethyl)-1-methyl-3-oxidanyl-2H-pyrrol-5-one | | Definition date: | 2021-02-10 | | Last modified: | 2022-02-04 | | Release date: | 2022-02-09 | | Identifier: | (2~{R})-4-[[(1~{S},4~{a}~{S},6~{R},8~{a}~{R})-1,6-dimethyl-2-[(~{E})-prop-1-enyl]-4~{a},5,6,7,8,8~{a}-hexahydro-2~{H}-naphthalen-1-yl]carbonyl]-2-(hydroxymethyl)-1-methyl-3-oxidanyl-2~{H}-pyrrol-5-one |
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 | | QHV | | Name: | (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid | | Formula: | C44 H37 Cl N2 O4 S | | SMILES: | N(C(C(O)=O)CSCc1ccccc1)C(N(C(c5ccc(c4cc(c3ccccc3c2ccc(Cl)cc2)ccc4)cc5)=O)Cc6ccc(cc6)C)=O | | InChi: | InChI=1S/C44H37ClN2O4S/c1-30-14-16-31(17-15-30)27-47(44(51)46-41(43(49)50)29-52-28-32-8-3-2-4-9-32)42(48)35-20-18-33(19-21-35)36-10-7-11-37(26-36)40-13-6-5-12-39(40)34-22-24-38(45)25-23-34/h2-26,41H,27-29H2,1H3,(H,46,51)(H,49,50)/t41-/m0/s1 | | Definition date: | 2019-11-04 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | S-benzyl-N-{(1~4~-chloro[1~1~,2~1~:2~2~,3~1~:3~3~,4~1~-quaterphenyl]-4~4~-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-L-cysteine |
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 | | XOU | | Name: | (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid | | Formula: | C32 H30 N2 O4 S | | SMILES: | N(C(NC(CSCc1ccccc1)C(O)=O)=O)(Cc2ccc(C)cc2)C(=O)c4ccc(c3ccccc3)cc4 | | InChi: | InChI=1S/C32H30N2O4S/c1-23-12-14-24(15-13-23)20-34(30(35)28-18-16-27(17-19-28)26-10-6-3-7-11-26)32(38)33-29(31(36)37)22-39-21-25-8-4-2-5-9-25/h2-19,29H,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1 | | Definition date: | 2018-01-24 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | S-benzyl-N-{([1,1'-biphenyl]-4-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-L-cysteine |
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 | | XOY | | Name: | (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid | | Formula: | C42 H40 Cl N3 O4 S | | SMILES: | c1cc(ccc1c2c(cccc2)CN3CCc4c(C3)ccc(c4)C(N(Cc5ccc(cc5)C)C(=O)NC(C(O)=O)CSCc6ccccc6)=O)Cl | | InChi: | InChI=1S/C42H40ClN3O4S/c1-29-11-13-30(14-12-29)24-46(42(50)44-39(41(48)49)28-51-27-31-7-3-2-4-8-31)40(47)34-15-16-35-25-45(22-21-33(35)23-34)26-36-9-5-6-10-38(36)32-17-19-37(43)20-18-32/h2-20,23,39H,21-22,24-28H2,1H3,(H,44,50)(H,48,49)/t39-/m0/s1 | | Definition date: | 2018-01-24 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | S-benzyl-N-({2-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carbonyl}[(4-methylphenyl)methyl]carbamoyl)-L-cysteine |
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