 | | U3T | | Name: | 6-(2-prop-2-ynoxyphenyl)hexanoic acid | | Formula: | C15 H18 O3 | | SMILES: | OC(=O)CCCCCc1ccccc1OCC#C | | InChi: | InChI=1S/C15H18O3/c1-2-12-18-14-10-7-6-9-13(14)8-4-3-5-11-15(16)17/h1,6-7,9-10H,3-5,8,11-12H2,(H,16,17) | | Synonyms: | Benzenehexanoic acid, 2-(2-propyn-1-yloxy)- | | Definition date: | 2021-01-19 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 6-(2-prop-2-ynoxyphenyl)hexanoic acid |
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 | | E00 | | Name: | benzyltrimethylammonium | | Formula: | C10 H16 N | | SMILES: | C[N+](C)(C)Cc1ccccc1 | | InChi: | InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 | | Definition date: | 2021-12-01 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | N,N,N-trimethyl(phenyl)methanaminium |
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 | | UDE | | Name: | 3-(3-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl)ureido)benzenesulfonamide | | Formula: | C20 H24 N8 O7 S | | SMILES: | CC1=CN([CH]2C[CH]([CH](CO)O2)n3cc(CNC(=O)Nc4cccc(c4)[S](N)(=O)=O)nn3)C(=O)NC1=O | | InChi: | InChI=1S/C20H24N8O7S/c1-11-8-27(20(32)24-18(11)30)17-6-15(16(10-29)35-17)28-9-13(25-26-28)7-22-19(31)23-12-3-2-4-14(5-12)36(21,33)34/h2-5,8-9,15-17,29H,6-7,10H2,1H3,(H2,21,33,34)(H2,22,23,31)(H,24,30,32)/t15-,16+,17+/m0/s1 | | Synonyms: | 1-[[1-[(2~{S},3~{S},5~{R})-2-(hydroxymethyl)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]-1,2,3-triazol-4-yl]methyl]-3-(3-sulfamoylphenyl)urea | | Definition date: | 2021-02-10 | | Last modified: | 2022-02-18 | | Release date: | 2022-02-23 | | Identifier: | 1-[[1-[(2~{S},3~{S},5~{R})-2-(hydroxymethyl)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]-1,2,3-triazol-4-yl]methyl]-3-(3-sulfamoylphenyl)urea |
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 | | 4ON | | Name: | 5-[(2S,7R)-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol | | Formula: | C18 H29 F O2 | | SMILES: | CCCC[CH](F)CCCC[CH](C)Cc1cc(O)cc(O)c1 | | InChi: | InChI=1S/C18H29FO2/c1-3-4-8-16(19)9-6-5-7-14(2)10-15-11-17(20)13-18(21)12-15/h11-14,16,20-21H,3-10H2,1-2H3/t14-,16+/m0/s1 | | Definition date: | 2021-08-03 | | Last modified: | 2022-02-11 | | Release date: | 2022-02-16 | | Identifier: | 5-[(2~{S},7~{R})-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol |
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 | | 4PJ | | Name: | 2-[(5S,10S)-11-[3,5-bis(oxidanyl)phenyl]-10-methyl-undecan-5-yl]-5-[(2S,7R)-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol | | Formula: | C36 H57 F O4 | | SMILES: | CCCC[CH](F)CCCC[CH](C)Cc1cc(O)c([CH](CCCC)CCCC[CH](C)Cc2cc(O)cc(O)c2)c(O)c1 | | InChi: | InChI=1S/C36H57FO4/c1-5-7-15-30(16-11-9-13-26(3)19-28-21-32(38)25-33(39)22-28)36-34(40)23-29(24-35(36)41)20-27(4)14-10-12-18-31(37)17-8-6-2/h21-27,30-31,38-41H,5-20H2,1-4H3/t26-,27-,30-,31+/m0/s1 | | Definition date: | 2021-08-03 | | Last modified: | 2022-02-11 | | Release date: | 2022-02-16 | | Identifier: | 2-[(5~{S},10~{S})-11-[3,5-bis(oxidanyl)phenyl]-10-methyl-undecan-5-yl]-5-[(2~{S},7~{R})-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol |
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 | | ZHG | | Name: | 2,4-bis[(1R)-1-oxidanylethyl]benzene-1,3,5-triol | | Formula: | C10 H14 O5 | | SMILES: | C[CH](O)c1c(O)cc(O)c([CH](C)O)c1O | | InChi: | InChI=1S/C10H14O5/c1-4(11)8-6(13)3-7(14)9(5(2)12)10(8)15/h3-5,11-15H,1-2H3/t4-,5-/m1/s1 | | Definition date: | 2021-02-09 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | 2,4-bis[(1~{R})-1-oxidanylethyl]benzene-1,3,5-triol |
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 | | HOR | | Name: | 4-[[(1R,2R)-2-[(3R)-3-azanylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chloranyl-benzenecarbonitrile | | Formula: | C21 H22 Cl N3 O | | SMILES: | N[CH]1CCCN(C1)[CH]2Cc3ccccc3[CH]2Oc4ccc(cc4Cl)C#N | | InChi: | InChI=1S/C21H22ClN3O/c22-18-10-14(12-23)7-8-20(18)26-21-17-6-2-1-4-15(17)11-19(21)25-9-3-5-16(24)13-25/h1-2,4,6-8,10,16,19,21H,3,5,9,11,13,24H2/t16-,19-,21-/m1/s1 | | Synonyms: | SAR7334 | | Definition date: | 2021-01-25 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | 4-[[(1~{R},2~{R})-2-[(3~{R})-3-azanylpiperidin-1-yl]-2,3-dihydro-1~{H}-inden-1-yl]oxy]-3-chloranyl-benzenecarbonitrile |
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 | | JBC | | Name: | 5-[(E)-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid | | Formula: | C14 H10 N2 O6 | | SMILES: | OC(=O)c1cc(ccc1O)N=Nc2ccc(O)c(c2)C(O)=O | | InChi: | InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/b16-15+ | | Definition date: | 2021-05-12 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | 5-[(~{E})-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid |
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 | | T52 | | Name: | N-{6-[3-(4-Aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-3,4-dimethoxybenzene-1-sulfonamide | | Formula: | C30 H39 N4 O8 S | | SMILES: | CCCOc1cc(OCCCC[NH3+])cc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1 | | InChi: | InChI=1S/C30H38N4O8S/c1-6-12-40-20-14-21(41-13-8-7-11-31)16-22(15-20)42-28-19-26-25(33(2)30(35)34(26)3)18-24(28)32-43(36,37)23-9-10-27(38-4)29(17-23)39-5/h9-10,14-19,32H,6-8,11-13,31H2,1-5H3/p+1 | | Synonyms: | ~{N}-[6-[3-(4-azanylbutoxy)-5-propoxy-phenoxy]-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl]-3,4-dimethoxy-benzenesulfonamide | | Definition date: | 2020-12-15 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl]oxy-5-propoxy-phenoxy]butylazanium |
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 | | YCY | | Name: | 4-methoxy-~{N}-phenyl-benzenesulfonamide | | Formula: | C13 H13 N O3 S | | SMILES: | COc1ccc(cc1)[S](=O)(=O)Nc2ccccc2 | | InChi: | InChI=1S/C13H13NO3S/c1-17-12-7-9-13(10-8-12)18(15,16)14-11-5-3-2-4-6-11/h2-10,14H,1H3 | | Definition date: | 2021-02-22 | | Last modified: | 2021-12-31 | | Release date: | 2022-01-05 | | Identifier: | 4-methoxy-~{N}-phenyl-benzenesulfonamide |
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 | | VBV | | Name: | [1,1'-biphenyl]-4,4'-disulfonic acid | | Formula: | C12 H10 O6 S2 | | SMILES: | O=S(c2ccc(c1ccc(cc1)S(O)(=O)=O)cc2)(=O)O | | InChi: | InChI=1S/C12H10O6S2/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18/h1-8H,(H,13,14,15)(H,16,17,18) | | Definition date: | 2020-07-24 | | Last modified: | 2021-12-10 | | Release date: | 2021-12-15 | | Identifier: | [1,1'-biphenyl]-4,4'-disulfonic acid |
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 | | QOV | | Name: | 5-chloro-2-methoxy-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide | | Formula: | C14 H13 Cl N4 O3 S | | SMILES: | n12cccc(c1nc(n2)C)NS(c3c(OC)ccc(Cl)c3)(=O)=O | | InChi: | InChI=1S/C14H13ClN4O3S/c1-9-16-14-11(4-3-7-19(14)17-9)18-23(20,21)13-8-10(15)5-6-12(13)22-2/h3-8,18H,1-2H3 | | Definition date: | 2019-12-05 | | Last modified: | 2021-12-03 | | Release date: | 2021-12-08 | | Identifier: | 5-chloro-2-methoxy-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide |
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 | | QOY | | Name: | 5-chloro-2-methoxy-N-([1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide | | Formula: | C13 H11 Cl N4 O3 S | | SMILES: | n21cccc(c1ncn2)NS(=O)(c3c(OC)ccc(Cl)c3)=O | | InChi: | InChI=1S/C13H11ClN4O3S/c1-21-11-5-4-9(14)7-12(11)22(19,20)17-10-3-2-6-18-13(10)15-8-16-18/h2-8,17H,1H3 | | Definition date: | 2019-12-05 | | Last modified: | 2021-12-03 | | Release date: | 2021-12-08 | | Identifier: | 5-chloro-2-methoxy-N-([1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide |
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 | | VL2 | | Name: | 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-nitro-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide | | Formula: | C24 H28 Cl Ir N4 O5 S | | SMILES: | CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN3[Ir](Cl)[n+]4ccc(cc4C3=O)[N](=O)=O)cc2 | | InChi: | InChI=1S/C14H14N4O5S.C10H15.ClH.Ir/c15-24(22,23)12-3-1-10(2-4-12)5-7-17-14(19)13-9-11(18(20)21)6-8-16-13 | | Definition date: | 2021-05-26 | | Last modified: | 2021-11-26 | | Release date: | 2021-12-01 | | Identifier: | 4-[2-(1-chloranyl-2,3,4,5,6-pentamethyl-4'-nitro-7'-oxidanylidene-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,9'-8-aza-1-azonia-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene]-8'-yl)ethyl]benzenesulfonamide |
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 | | J8F | | Name: | 4-[(~{Z})-1-cyano-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]benzenecarbonitrile | | Formula: | C19 H17 N3 O | | SMILES: | CN(CCO)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N | | InChi: | InChI=1S/C19H17N3O/c1-22(10-11-23)19-8-4-15(5-9-19)12-18(14-21)17-6-2-16(13-20)3-7-17/h2-9,12,23H,10-11H2,1H3/b18-12+ | | Definition date: | 2021-04-23 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 4-[(~{Z})-1-cyano-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]benzenecarbonitrile |
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 | | J8L | | Name: | 4-[(~{Z})-1-cyano-2-[5-[2-(dimethylamino)ethyl-methyl-amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile | | Formula: | C19 H20 N6 | | SMILES: | CN(C)CCN(C)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N | | InChi: | InChI=1S/C19H20N6/c1-24(2)8-9-25(3)19-14-22-18(13-23-19)10-17(12-21)16-6-4-15(11-20)5-7-16/h4-7,10,13-14H,8-9H2,1-3H3/b17-10+ | | Definition date: | 2021-04-23 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 4-[(~{Z})-1-cyano-2-[5-[2-(dimethylamino)ethyl-methyl-amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile |
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 | | J8O | | Name: | 4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile | | Formula: | C17 H15 N5 O | | SMILES: | CN(CCO)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N | | InChi: | InChI=1S/C17H15N5O/c1-22(6-7-23)17-12-20-16(11-21-17)8-15(10-19)14-4-2-13(9-18)3-5-14/h2-5,8,11-12,23H,6-7H2,1H3/b15-8+ | | Definition date: | 2021-04-23 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile |
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 | | J8R | | Name: | 4-[(~{Z})-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]pyridin-3-yl]ethenyl]benzenecarbonitrile | | Formula: | C18 H16 N4 O | | SMILES: | CN(CCO)c1ccc(cn1)C=C(C#N)c2ccc(cc2)C#N | | InChi: | InChI=1S/C18H16N4O/c1-22(8-9-23)18-7-4-15(13-21-18)10-17(12-20)16-5-2-14(11-19)3-6-16/h2-7,10,13,23H,8-9H2,1H3/b17-10+ | | Definition date: | 2021-04-26 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 4-[(~{Z})-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]pyridin-3-yl]ethenyl]benzenecarbonitrile |
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 | | J8U | | Name: | 4-[(~{Z})-1-cyano-2-[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethenyl]benzenecarbonitrile | | Formula: | C21 H22 N4 | | SMILES: | CN(C)CCN(C)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N | | InChi: | InChI=1S/C21H22N4/c1-24(2)12-13-25(3)21-10-6-17(7-11-21)14-20(16-23)19-8-4-18(15-22)5-9-19/h4-11,14H,12-13H2,1-3H3/b20-14+ | | Definition date: | 2021-04-26 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 4-[(~{Z})-1-cyano-2-[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethenyl]benzenecarbonitrile |
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 | | J93 | | Name: | 4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]thieno[3,2-b]thiophen-2-yl]ethenyl]benzenecarbonitrile | | Formula: | C19 H15 N3 O S2 | | SMILES: | CN(CCO)c1sc2cc(sc2c1)C=C(C#N)c3ccc(cc3)C#N | | InChi: | InChI=1S/C19H15N3OS2/c1-22(6-7-23)19-10-18-17(25-19)9-16(24-18)8-15(12-21)14-4-2-13(11-20)3-5-14/h2-5,8-10,23H,6-7H2,1H3/b15-8+ | | Definition date: | 2021-04-26 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]thieno[3,2-b]thiophen-2-yl]ethenyl]benzenecarbonitrile |
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 | | RWH | | Name: | 3-(3-methyl-3-phenethylureido)benzenesulfonamide | | Formula: | C16 H19 N3 O3 S | | SMILES: | CN(CCc1ccccc1)C(=O)Nc2cccc(c2)[S](N)(=O)=O | | InChi: | InChI=1S/C16H19N3O3S/c1-19(11-10-13-6-3-2-4-7-13)16(20)18-14-8-5-9-15(12-14)23(17,21)22/h2-9,12H,10-11H2,1H3,(H,18,20)(H2,17,21,22) | | Synonyms: | 1-methyl-1-(2-phenylethyl)-3-(3-sulfamoylphenyl)urea | | Definition date: | 2020-10-27 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | 1-methyl-1-(2-phenylethyl)-3-(3-sulfamoylphenyl)urea |
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 | | 4IQ | | Name: | 4-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide | | Formula: | C19 H25 N3 O4 S2 | | SMILES: | Cc1ccc(CN2CC[S](=O)(=O)N(CCc3ccc(cc3)[S](N)(=O)=O)C2)cc1 | | InChi: | InChI=1S/C19H25N3O4S2/c1-16-2-4-18(5-3-16)14-21-12-13-27(23,24)22(15-21)11-10-17-6-8-19(9-7-17)28(20,25)26/h2-9H,10-15H2,1H3,(H2,20,25,26) | | Definition date: | 2021-07-02 | | Last modified: | 2021-11-12 | | Release date: | 2021-11-17 | | Identifier: | 4-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide |
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 | | V8P | | Name: | (3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxyheptadecan-2-yl]-3-hydroxyheptadecanamide | | Formula: | C40 H79 N O9 | | SMILES: | C(CCCCCCCCCCCCC(C(COC1C(C(O)C(C(O1)CO)O)O)NC(=O)CC(CCCCCCCCCCCCCC)O)O)C | | InChi: | InChI=1S/C40H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(43)29-36(45)41-33(31-49-40-39(48)38(47)37(46)35(30-42)50-40)34(44)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-35,37-40,42-44,46-48H,3-31H2,1-2H3,(H,41,45)/t32-,33+,34-,35-,37+,38+,39-,40+/m1/s1 | | Definition date: | 2020-07-17 | | Last modified: | 2021-11-05 | | Release date: | 2021-11-10 | | Identifier: | (3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxyheptadecan-2-yl]-3-hydroxyheptadecanamide |
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 | | 5I4 | | Name: | ~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide | | Formula: | C23 H19 F3 N6 O3 S2 | | SMILES: | Nc1nccc(n1)c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)[CH]5COCCN5 | | InChi: | InChI=1S/C23H19F3N6O3S2/c24-12-4-5-14(25)18(10-12)37(33,34)32-15-3-1-2-13(19(15)26)20-21(16-6-7-29-23(27)30-16)36-22(31-20)17-11-35-9-8-28-17/h1-7,10,17,28,32H,8-9,11H2,(H2,27,29,30)/t17-/m0/s1 | | Definition date: | 2021-07-09 | | Last modified: | 2021-10-29 | | Release date: | 2021-11-03 | | Identifier: | ~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide |
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 | | XQJ | | Name: | 1-iodo-3-methylbenzene | | Formula: | C7 H7 I | | SMILES: | Cc1cc(ccc1)I | | InChi: | InChI=1S/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H3 | | Synonyms: | 3-iodotoluene | | Definition date: | 2021-01-03 | | Last modified: | 2021-10-22 | | Release date: | 2021-10-27 | | Identifier: | 1-iodo-3-methylbenzene |
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