 | | Y8C | | Name: | N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide | | Formula: | C19 H21 Cl N6 O | | SMILES: | Clc1cccc(c1)NCC(=O)NC1CCCN(C1)c1ncnc2[NH]ccc12 | | InChi: | InChI=1S/C19H21ClN6O/c20-13-3-1-4-14(9-13)22-10-17(27)25-15-5-2-8-26(11-15)19-16-6-7-21-18(16)23-12-24-19/h1,3-4,6-7,9,12,15,22H,2,5,8,10-11H2,(H,25,27)(H,21,23,24)/t15-/m1/s1 | | Definition date: | 2023-01-11 | | Last modified: | 2023-02-24 | | Release date: | 2023-03-01 | | Identifier: | N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide |
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 | | Y8H | | Name: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one | | Formula: | C21 H24 Cl2 N6 O | | SMILES: | O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCCC(C1)N(C)c1ncnc2[NH]ccc21 | | InChi: | InChI=1S/C21H24Cl2N6O/c1-28(21-18-5-6-24-20(18)26-13-27-21)17-4-2-3-7-29(12-17)19(30)11-25-16-9-14(22)8-15(23)10-16/h5-6,8-10,13,17,25H,2-4,7,11-12H2,1H3,(H,24,26,27)/t17-/m1/s1 | | Definition date: | 2023-01-11 | | Last modified: | 2023-02-24 | | Release date: | 2023-03-01 | | Identifier: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one |
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 | | L2L | | Name: | aminomethanesulfonic acid | | Formula: | C H5 N O3 S | | SMILES: | NCS(=O)(=O)O | | InChi: | InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5) | | Definition date: | 2022-02-25 | | Last modified: | 2023-02-24 | | Release date: | 2023-03-01 | | Identifier: | aminomethanesulfonic acid |
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 | | L9I | | Name: | ethyl (2Z)-2-hydroxyimino-3-oxidanylidene-butanoate | | Formula: | C6 H9 N O4 | | SMILES: | CCOC(=O)C(=NO)C(C)=O | | InChi: | InChI=1S/C6H9NO4/c1-3-11-6(9)5(7-10)4(2)8/h10H,3H2,1-2H3/b7-5- | | Definition date: | 2022-06-29 | | Last modified: | 2023-02-24 | | Release date: | 2023-03-01 | | Identifier: | ethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-butanoate |
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 | | IYF | | Name: | 1-[2-(4-chlorophenyl)ethyl]-3-[(7-ethyl-5-oxidanyl-1H-indol-3-yl)methylideneamino]guanidine | | Formula: | C20 H22 Cl N5 O | | SMILES: | CCc1cc(O)cc2c(c[nH]c12)C=NNC(=N)NCCc3ccc(Cl)cc3 | | InChi: | InChI=1S/C20H22ClN5O/c1-2-14-9-17(27)10-18-15(11-24-19(14)18)12-25-26-20(22)23-8-7-13-3-5-16(21)6-4-13/h3-6,9-12,24,27H,2,7-8H2,1H3,(H3,22,23,26)/b25-12+ | | Definition date: | 2022-08-03 | | Last modified: | 2023-02-24 | | Release date: | 2023-03-01 | | Identifier: | 1-[2-(4-chlorophenyl)ethyl]-3-[(7-ethyl-5-oxidanyl-1~{H}-indol-3-yl)methylideneamino]guanidine |
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 | | IYM | | Name: | [(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-yl-methanone | | Formula: | C28 H35 N3 O5 | | SMILES: | CCOc1cc2[CH](CCc3c[nH]c4ccc(OC)cc34)N(CCc2cc1OC)C(=O)N5CCOCC5 | | InChi: | InChI=1S/C28H35N3O5/c1-4-36-27-17-23-19(15-26(27)34-3)9-10-31(28(32)30-11-13-35-14-12-30)25(23)8-5-20-18-29-24-7-6-21(33-2)16-22(20)24/h6-7,15-18,25,29H,4-5,8-14H2,1-3H3/t25-/m0/s1 | | Definition date: | 2022-08-03 | | Last modified: | 2023-02-24 | | Release date: | 2023-03-01 | | Identifier: | [(1~{S})-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]-morpholin-4-yl-methanone |
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 | | GIK | | Name: | ~{N}-[4-[[6-(3-chloranylpyridin-4-yl)-3-methyl-1~{H}-indazol-4-yl]oxy]cyclohexyl]ethanamide | | Formula: | C21 H23 Cl N4 O2 | | SMILES: | CC(=O)N[CH]1CC[CH](CC1)Oc2cc(cc3[nH]nc(C)c23)c4ccncc4Cl | | InChi: | InChI=1S/C21H23ClN4O2/c1-12-21-19(26-25-12)9-14(17-7-8-23-11-18(17)22)10-20(21)28-16-5-3-15(4-6-16)24-13(2)27/h7-11,15-16H,3-6H2,1-2H3,(H,24,27)(H,25,26)/t15-,16- | | Definition date: | 2022-05-10 | | Last modified: | 2023-02-24 | | Release date: | 2023-03-01 | | Identifier: | ~{N}-[4-[[6-(3-chloranylpyridin-4-yl)-3-methyl-1~{H}-indazol-4-yl]oxy]cyclohexyl]ethanamide |
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 | | I6Y | | Name: | 1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole | | Formula: | C19 H22 N4 | | SMILES: | C1CN(CCN1)CCn2ccc3cc(ccc23)c4ccncc4 | | InChi: | InChI=1S/C19H22N4/c1-2-19-18(15-17(1)16-3-6-20-7-4-16)5-10-23(19)14-13-22-11-8-21-9-12-22/h1-7,10,15,21H,8-9,11-14H2 | | Definition date: | 2022-02-16 | | Last modified: | 2023-02-24 | | Release date: | 2023-03-01 | | Identifier: | 1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole |
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 | | FZC | | Name: | (1~{R},3~{S})-3-[[6-[2-chloranyl-4-(4-methylpyrimidin-2-yl)oxy-phenyl]-3-methyl-1~{H}-indazol-4-yl]oxy]cyclohexan-1-amine | | Formula: | C25 H26 Cl N5 O2 | | SMILES: | Cc1ccnc(Oc2ccc(c(Cl)c2)c3cc4[nH]nc(C)c4c(O[CH]5CCC[CH](N)C5)c3)n1 | | InChi: | InChI=1S/C25H26ClN5O2/c1-14-8-9-28-25(29-14)33-19-6-7-20(21(26)13-19)16-10-22-24(15(2)30-31-22)23(11-16)32-18-5-3-4-17(27)12-18/h6-11,13,17-18H,3-5,12,27H2,1-2H3,(H,30,31)/t17-,18+/m1/s1 | | Definition date: | 2022-04-30 | | Last modified: | 2023-02-24 | | Release date: | 2023-03-01 | | Identifier: | (1~{R},3~{S})-3-[[6-[2-chloranyl-4-(4-methylpyrimidin-2-yl)oxy-phenyl]-3-methyl-1~{H}-indazol-4-yl]oxy]cyclohexan-1-amine |
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 | | QEW | | Name: | 1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea | | Formula: | C20 H16 N4 O3 S | | SMILES: | COc1cc2ccncc2cc1c3ccc4nc(NC(=O)NCC=O)sc4c3 | | InChi: | InChI=1S/C20H16N4O3S/c1-27-17-9-12-4-5-21-11-14(12)8-15(17)13-2-3-16-18(10-13)28-20(23-16)24-19(26)22-6-7-25/h2-5,7-11H,6H2,1H3,(H2,22,23,24,26) | | Definition date: | 2022-10-26 | | Last modified: | 2023-02-24 | | Release date: | 2023-03-01 | | Identifier: | 1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea |
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 | | M4F | | Name: | 4-(trifluoromethoxy)benzoic acid | | Formula: | C8 H5 F3 O3 | | SMILES: | FC(F)(F)Oc1ccc(cc1)C(=O)O | | InChi: | InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13) | | Definition date: | 2022-03-11 | | Last modified: | 2023-02-24 | | Release date: | 2023-03-01 | | Identifier: | 4-(trifluoromethoxy)benzoic acid |
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 | | O8I | | Name: | ethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-pentanoate | | Formula: | C7 H11 N O4 | | SMILES: | CCOC(=O)C(=NO)C(=O)CC | | InChi: | InChI=1S/C7H11NO4/c1-3-5(9)6(8-11)7(10)12-4-2/h11H,3-4H2,1-2H3/b8-6- | | Synonyms: | ethyl (Z)-2-(hydroxyimino)-3-oxopentanoate | | Definition date: | 2022-08-30 | | Last modified: | 2023-02-24 | | Release date: | 2023-03-01 | | Identifier: | ethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-pentanoate |
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 | | O8R | | Name: | 2-methoxyethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-butanoate | | Formula: | C7 H11 N O5 | | SMILES: | COCCOC(=O)C(=NO)C(C)=O | | InChi: | InChI=1S/C7H11NO5/c1-5(9)6(8-11)7(10)13-4-3-12-2/h11H,3-4H2,1-2H3/b8-6- | | Synonyms: | 2-methoxyethyl (Z)-2-(hydroxyimino)-3-oxobutanoate | | Definition date: | 2022-08-30 | | Last modified: | 2023-02-24 | | Release date: | 2023-03-01 | | Identifier: | 2-methoxyethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-butanoate |
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 | | ODU | | Name: | tetranitro-nitroso-oxidanyl-ruthenium(2-) | | Formula: | H N5 O10 Ru | | SMILES: | O[Ru--](N=O)([N+]([O-])=O)([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O | | InChi: | InChI=1S/4NO2.NO.H2O.Ru/c4*2-1-3 | | Synonyms: | hydroxy-tetranitro-nitrosyl-ruthenate | | Definition date: | 2022-09-05 | | Last modified: | 2023-02-24 | | Release date: | 2023-03-01 | | Identifier: | tetranitro-nitroso-oxidanyl-ruthenium(2-) |
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 | | SQR | | Name: | [(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate | | Formula: | C20 H28 N2 O16 S | | SMILES: | CC(=O)N[CH]1[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]2O)[CH](CO)O[CH]1Oc3ccc(cc3)[N](=O)=O | | InChi: | InChI=1S/C20H28N2O16S/c1-8(25)21-13-15(27)17(12(7-24)36-19(13)34-10-4-2-9(3-5-10)22(29)30)37-20-16(28)18(38-39(31,32)33)14(26)11(6-23)35-20/h2-5,11-20,23-24,26-28H,6-7H2,1H3,(H,21,25)(H,31,32,33)/t11-,12-,13-,14+,15-,16-,17-,18+,19-,20+/m1/s1 | | Definition date: | 2022-12-19 | | Last modified: | 2023-02-24 | | Release date: | 2023-03-01 | | Identifier: | [(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate |
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 | | SWL | | Name: | 2-[butyl(oxidanyl)-$l^{3}-sulfanyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine | | Formula: | C19 H23 N5 O S3 | | SMILES: | Cc1ncc(n1C)c2c4c(nc(c2)c3nccs3)sc(c4N)S(O)CCCC | | InChi: | InChI=1S/C19H23N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10,25,28H,4-5,8,20H2,1-3H3 | | Definition date: | 2020-04-27 | | Last modified: | 2023-02-24 | | Release date: | 2023-03-01 | | Identifier: | 2-[(S)-butyl(hydroxy)-lambda~4~-sulfanyl]-4-(1,2-dimethyl-1H-imidazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine |
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 | | NT3 | | Name: | Nitroprusside ion | | Formula: | C5 H Fe N6 O | | SMILES: | [Fe++].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.N#[OH+] | | InChi: | InChI=1S/5CN.Fe.HNO/c5*1-2 | | Definition date: | 2022-09-05 | | Last modified: | 2023-02-24 | | Release date: | 2023-03-01 |
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 | | WGK | | Name: | ethyl 1-(5,7-dimethoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate | | Formula: | C20 H26 N2 O4 | | SMILES: | O=C(OCC)C1CCN(CC1)c1nc2cc(OC)cc(OC)c2c(C)c1 | | InChi: | InChI=1S/C20H26N2O4/c1-5-26-20(23)14-6-8-22(9-7-14)18-10-13(2)19-16(21-18)11-15(24-3)12-17(19)25-4/h10-12,14H,5-9H2,1-4H3 | | Definition date: | 2022-09-08 | | Last modified: | 2023-02-24 | | Release date: | 2023-03-01 | | Identifier: | ethyl 1-(5,7-dimethoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate |
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 | | UZL | | Name: | O2'-methylycytidine | | Formula: | C10 H15 N3 O5 | | SMILES: | CO[CH]1[CH](O)[CH](CO)O[CH]1N2C=CC(=NC2=O)N | | InChi: | InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,9-/m1/s1 | | Synonyms: | 4-azanyl-1-[(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one | | Definition date: | 2023-02-17 | | Last modified: | 2023-02-24 | | Release date: | 2023-03-01 | | Identifier: | 4-azanyl-1-[(2~{R},3~{R},4~{R},5~{R})-5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one |
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 | | 51B | | Name: | (6M)-2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl]-6-(thiophen-2-yl)pyrimidin-4-ol | | Formula: | C19 H22 N6 O S | | SMILES: | CNc1ncc(cn1)CN1CCCC(C1)c1nc(O)cc(n1)c1cccs1 | | InChi: | InChI=1S/C19H22N6OS/c1-20-19-21-9-13(10-22-19)11-25-6-2-4-14(12-25)18-23-15(8-17(26)24-18)16-5-3-7-27-16/h3,5,7-10,14H,2,4,6,11-12H2,1H3,(H,20,21,22)(H,23,24,26)/t14-/m0/s1 | | Definition date: | 2015-07-08 | | Last modified: | 2023-02-21 | | Release date: | 2015-10-07 | | Identifier: | (6M)-2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl]-6-(thiophen-2-yl)pyrimidin-4-ol |
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 | | XG5 | | Name: | (2R,3R,4R,5S)-1-(2-{6-[2-(4-azido-2-nitroanilino)ethyl]pyrazin-2-yl}ethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol | | Formula: | C20 H26 N8 O6 | | SMILES: | [O-][N+](=O)c1cc(N=[N+]=[N-])ccc1NCCc1cncc(CCN2CC(O)C(O)C(O)C2CO)n1 | | InChi: | InChI=1S/C20H26N8O6/c21-26-25-12-1-2-15(16(7-12)28(33)34)23-5-3-13-8-22-9-14(24-13)4-6-27-10-18(30)20(32)19(31)17(27)11-29/h1-2,7-9,17-20,23,29-32H,3-6,10-11H2/t17-,18+,19-,20-/m1/s1 | | Definition date: | 2022-11-15 | | Last modified: | 2023-02-17 | | Release date: | 2023-02-22 | | Identifier: | (2R,3R,4R,5S)-1-(2-{6-[2-(4-azido-2-nitroanilino)ethyl]pyrazin-2-yl}ethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol |
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 | | XGE | | Name: | alpha-TERPINEOL | | Formula: | C10 H18 O | | SMILES: | CC1=CCC(CC1)C(O)(C)C | | InChi: | InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1 | | Synonyms: | 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol | | Definition date: | 2022-10-19 | | Last modified: | 2023-02-17 | | Release date: | 2023-02-22 | | Identifier: | 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol |
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 | | YOH | | Name: | N~4~-[6-(dimethylamino)hexyl]-N~2~-[5-(dimethylamino)pentyl]-6,7-dimethoxyquinazoline-2,4-diamine | | Formula: | C25 H44 N6 O2 | | SMILES: | CN(C)CCCCCCNc1nc(nc2cc(OC)c(cc21)OC)NCCCCCN(C)C | | InChi: | InChI=1S/C25H44N6O2/c1-30(2)16-12-8-7-10-14-26-24-20-18-22(32-5)23(33-6)19-21(20)28-25(29-24)27-15-11-9-13-17-31(3)4/h18-19H,7-17H2,1-6H3,(H2,26,27,28,29) | | Definition date: | 2023-02-14 | | Last modified: | 2023-02-17 | | Release date: | 2023-02-22 | | Identifier: | N~4~-[6-(dimethylamino)hexyl]-N~2~-[5-(dimethylamino)pentyl]-6,7-dimethoxyquinazoline-2,4-diamine |
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 | | YOO | | Name: | 3-methoxy-5-(1-methylpiperidin-4-yl)-N-[4-(pyrrolidine-1-sulfonyl)phenyl]benzamide | | Formula: | C24 H31 N3 O4 S | | SMILES: | O=S(=O)(c1ccc(NC(=O)c2cc(cc(OC)c2)C2CCN(C)CC2)cc1)N1CCCC1 | | InChi: | InChI=1S/C24H31N3O4S/c1-26-13-9-18(10-14-26)19-15-20(17-22(16-19)31-2)24(28)25-21-5-7-23(8-6-21)32(29,30)27-11-3-4-12-27/h5-8,15-18H,3-4,9-14H2,1-2H3,(H,25,28) | | Definition date: | 2023-02-15 | | Last modified: | 2023-02-17 | | Release date: | 2023-02-22 | | Identifier: | 3-methoxy-5-(1-methylpiperidin-4-yl)-N-[4-(pyrrolidine-1-sulfonyl)phenyl]benzamide |
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 | | LB9 | | Name: | 5-azaniumylpentylazanium | | Formula: | C5 H16 N2 | | SMILES: | [NH3+]CCCCC[NH3+] | | InChi: | InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2 | | Synonyms: | cadaverine (protonated) | | Definition date: | 2022-06-29 | | Last modified: | 2023-02-17 | | Release date: | 2023-02-22 | | Identifier: | 5-azaniumylpentylazanium |
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