| TKF | Name: | (3S)-N-[(1-benzothiophen-5-yl)methyl]-1-{2-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxamide | Formula: | C27 H23 F3 N6 O S | SMILES: | FC(F)(F)c1ccc(cc1)n1cc2c(n1)ncnc2N1CCCC(C1)C(=O)NCc1cc2ccsc2cc1 | InChi: | InChI=1S/C27H23F3N6OS/c28-27(29,30)20-4-6-21(7-5-20)36-15-22-24(34-36)32-16-33-25(22)35-10-1-2-19(14-35)26(37)31-13-17-3-8-23-18(12-17)9-11-38-23/h3-9,11-12,15-16,19H,1-2,10,13-14H2,(H,31,37)/t19-/m0/s1 | Definition date: | 2022-07-26 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (3S)-N-[(1-benzothiophen-5-yl)methyl]-1-{2-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxamide |
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| TO0 | Name: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide unbound form | Formula: | C61 H79 N13 O7 | SMILES: | CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CC=CC(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1 | InChi: | InChI=1S/C61H79N13O7/c1-41(63-2)59(77)68-56(43-15-5-3-6-16-43)61(79)73-37-45(36-51(73)60(78)67-50-22-11-17-42-14-9-10-21-49(42)50)66-52(75)39-80-35-34-71-32-30-70(31-33-71)28-13-23-53(76)72-29-12-18-46(38-72)74-58-54(57(62)64-40-65-58)55(69-74)44-24-26-48(27-25-44)81-47-19-7-4-8-20-47/h4,7-10,13-14,19-21,23-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-12,15-18,22,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/b23-13+/t41-,45-,46+,50+,51-,56-/m0/s1 | Definition date: | 2022-07-27 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide |
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| TOO | Name: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form | Formula: | C61 H81 N13 O7 | SMILES: | CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CCCC(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1 | InChi: | InChI=1S/C61H81N13O7/c1-41(63-2)59(77)68-56(43-15-5-3-6-16-43)61(79)73-37-45(36-51(73)60(78)67-50-22-11-17-42-14-9-10-21-49(42)50)66-52(75)39-80-35-34-71-32-30-70(31-33-71)28-13-23-53(76)72-29-12-18-46(38-72)74-58-54(57(62)64-40-65-58)55(69-74)44-24-26-48(27-25-44)81-47-19-7-4-8-20-47/h4,7-10,14,19-21,24-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-13,15-18,22-23,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/t41-,45-,46-,50-,51+,56+/m1/s1 | Definition date: | 2022-07-27 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (4R)-4-(2-{2-[4-(4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobutyl)piperazin-1-yl]ethoxy}acetamido)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide |
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| U7U | Name: | Mn-Mo(6)-O(24)-C(10) cluster | Formula: | C10 H18 Mn Mo6 O24 | SMILES: | CC12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo]%16([O-])([O-])(O[Mo]9([O-])([O-])(O%10)[O++]5%16CC(C)(C[O++]6%11%12)C[O++]7%13%14)[O++]8%15C2 | InChi: | InChI=1S/2C5H9O3.Mn.6Mo.18O/c2*1-5(2-6,3-7)4-8 | Synonyms: | methyl-functionalised Anderson-Evans polyoxometalate | Definition date: | 2022-11-30 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 |
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| KD3 | Name: | 3-deoxy-beta-D-manno-oct-2-ulopyranosonic acid | Formula: | C8 H14 O8 | SMILES: | OC(=O)C1(O)CC(O)C(O)C(O1)C(O)CO | InChi: | InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4-,5-,6-,8+/m1/s1 | Definition date: | 2023-02-14 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | 3-deoxy-beta-D-manno-oct-2-ulopyranosonic acid |
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| 5YP | Name: | 4-[(3-ethanoylphenyl)sulfamoyl]-~{N}-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]benzamide | Formula: | C24 H18 F N3 O4 S2 | SMILES: | CC(=O)c1cccc(N[S](=O)(=O)c2ccc(cc2)C(=O)Nc3scc(n3)c4cccc(F)c4)c1 | InChi: | InChI=1S/C24H18FN3O4S2/c1-15(29)17-4-3-7-20(13-17)28-34(31,32)21-10-8-16(9-11-21)23(30)27-24-26-22(14-33-24)18-5-2-6-19(25)12-18/h2-14,28H,1H3,(H,26,27,30) | Definition date: | 2021-08-31 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | 4-[(3-ethanoylphenyl)sulfamoyl]-~{N}-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]benzamide |
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| N9X | Name: | Ertapenem | Formula: | C22 H27 N3 O7 S | SMILES: | C[CH](O)[CH](C=O)[CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)Nc3ccc(cc3)C(O)=O)[CH]1C)C(O)=O | InChi: | InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-12(4-6-13)21(29)30/h3-6,9-11,14-17,19,23,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16-,17-,19-/m1/s1 | Synonyms: | (3~{R},4~{R},5~{S})-3-[(3~{S},5~{R})-5-[(4-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]pyrrolidine-2-carboxylic acid | Definition date: | 2022-08-16 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (2~{S},3~{R},4~{R})-4-[(3~{S},5~{R})-5-[(4-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid |
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| LWK | Name: | (3S)-3-[5-(1-benzylpiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione | Formula: | C25 H27 N3 O3 | SMILES: | O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)C1CCN(Cc2ccccc2)CC1 | InChi: | InChI=1S/C25H27N3O3/c29-23-9-8-22(24(30)26-23)28-16-20-14-19(6-7-21(20)25(28)31)18-10-12-27(13-11-18)15-17-4-2-1-3-5-17/h1-7,14,18,22H,8-13,15-16H2,(H,26,29,30)/t22-/m0/s1 | Definition date: | 2022-03-09 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (3S)-3-[5-(1-benzylpiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione |
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| 87K | Name: | henicosanoic acid | Formula: | C21 H42 O2 | SMILES: | CCCCCCCCCCCCCCCCCCCCC(O)=O | InChi: | InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23) | Definition date: | 2022-03-04 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | henicosanoic acid |
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| JNQ | Name: | (2S,3R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid | Formula: | C16 H23 N3 O5 S2 | SMILES: | C[CH](O)[CH]([CH]1N=C([CH](SC2CN(C2)C3=NCCS3)[CH]1C)C(O)=O)C(O)=O | InChi: | InChI=1S/C16H23N3O5S2/c1-7-11(10(8(2)20)14(21)22)18-12(15(23)24)13(7)26-9-5-19(6-9)16-17-3-4-25-16/h7-11,13,20H,3-6H2,1-2H3,(H,21,22)(H,23,24)/t7-,8-,10-,11-,13+/m1/s1 | Synonyms: | hydrolysed tebipenem | Definition date: | 2022-05-06 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid |
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| JNX | Name: | (2~{R},5~{S})-5-(aminocarbonyloxymethyl)-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid | Formula: | C16 H19 N3 O8 S2 | SMILES: | CO[C](NC(=O)Cc1sccc1)([CH]2SC[CH](COC(N)=O)C(=N2)C(O)=O)C(O)=O | InChi: | InChI=1S/C16H19N3O8S2/c1-26-16(14(23)24,19-10(20)5-9-3-2-4-28-9)13-18-11(12(21)22)8(7-29-13)6-27-15(17)25/h2-4,8,13H,5-7H2,1H3,(H2,17,25)(H,19,20)(H,21,22)(H,23,24)/t8-,13+,16+/m0/s1 | Synonyms: | hydrolysed cefoxitin | Definition date: | 2022-05-06 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (2~{R},5~{S})-5-(aminocarbonyloxymethyl)-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid |
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| JO9 | Name: | (2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid | Formula: | C15 H25 N3 O4 S | SMILES: | CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC=O)C(=O)N2CCCCCC2 | InChi: | InChI=1S/C15H25N3O4S/c1-15(2)11(14(21)22)17-12(23-15)10(16-9-19)13(20)18-7-5-3-4-6-8-18/h9-12,17H,3-8H2,1-2H3,(H,16,19)(H,21,22)/t10-,11-,12+/m0/s1 | Synonyms: | mecillinam degradation product | Definition date: | 2022-05-06 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
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| JOI | Name: | (2R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid | Formula: | C15 H23 N3 O5 S | SMILES: | C[CH](O)[CH]([CH]1C[CH](S[CH]2CCN(C2)C(C)=N)C(=N1)C(O)=O)C(O)=O | InChi: | InChI=1S/C15H23N3O5S/c1-7(19)12(14(20)21)10-5-11(13(17-10)15(22)23)24-9-3-4-18(6-9)8(2)16/h7,9-12,16,19H,3-6H2,1-2H3,(H,20,21)(H,22,23)/b16-8+/t7-,9+,10-,11+,12-/m1/s1 | Synonyms: | hydrolysed panipenem | Definition date: | 2022-05-06 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (2~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S})-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid |
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| JOU | Name: | (2R,5R)-2-[(1S)-1-[2-(cyanomethylsulfanyl)ethanoylamino]-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | Formula: | C15 H19 N7 O6 S3 | SMILES: | CO[C](NC(=O)CSCC#N)([CH]1SC[CH](CSc2nnnn2C)C(=N1)C(O)=O)C(O)=O | InChi: | InChI=1S/C15H19N7O6S3/c1-22-14(19-20-21-22)31-6-8-5-30-12(17-10(8)11(24)25)15(28-2,13(26)27)18-9(23)7-29-4-3-16/h8,12H,4-7H2,1-2H3,(H,18,23)(H,24,25)(H,26,27)/t8-,12-,15-/m1/s1 | Synonyms: | hydrolysed cefmetazole | Definition date: | 2022-05-06 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (2~{R},5~{R})-2-[(1~{S})-1-[2-(cyanomethylsulfanyl)ethanoylamino]-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid |
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| 8DK | Name: | N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dimethylphenyl)-7-oxidanylidene-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]ethanamide | Formula: | C22 H20 N6 O4 | SMILES: | Cc1ccc(cc1C)n2nnc3C(=O)N(CC(=O)NCc4ccc5OCOc5c4)C=Nc23 | InChi: | InChI=1S/C22H20N6O4/c1-13-3-5-16(7-14(13)2)28-21-20(25-26-28)22(30)27(11-24-21)10-19(29)23-9-15-4-6-17-18(8-15)32-12-31-17/h3-8,11H,9-10,12H2,1-2H3,(H,23,29) | Definition date: | 2022-03-08 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | ~{N}-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dimethylphenyl)-7-oxidanylidene-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]ethanamide |
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| 8FO | Name: | (2~{R})-2-[4-(3-fluoranyl-4-methyl-phenyl)-3-(trifluoromethyl)phenyl]butanoic acid | Formula: | C18 H16 F4 O2 | SMILES: | CC[CH](C(O)=O)c1ccc(c2ccc(C)c(F)c2)c(c1)C(F)(F)F | InChi: | InChI=1S/C18H16F4O2/c1-3-13(17(23)24)11-6-7-14(15(8-11)18(20,21)22)12-5-4-10(2)16(19)9-12/h4-9,13H,3H2,1-2H3,(H,23,24)/t13-/m1/s1 | Definition date: | 2022-03-08 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (2~{R})-2-[4-(3-fluoranyl-4-methyl-phenyl)-3-(trifluoromethyl)phenyl]butanoic acid |
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| 8IH | Name: | (2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl]butanoic acid | Formula: | C17 H13 Cl2 F3 O2 | SMILES: | CC[CH](C(O)=O)c1ccc(c2cc(Cl)cc(Cl)c2)c(c1)C(F)(F)F | InChi: | InChI=1S/C17H13Cl2F3O2/c1-2-13(16(23)24)9-3-4-14(15(7-9)17(20,21)22)10-5-11(18)8-12(19)6-10/h3-8,13H,2H2,1H3,(H,23,24)/t13-/m1/s1 | Definition date: | 2022-03-08 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl]butanoic acid |
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| 8IT | Name: | (2~{R})-2-(3-fluoranyl-4-pyrimidin-5-yl-phenyl)butanoic acid | Formula: | C14 H13 F N2 O2 | SMILES: | CC[CH](C(O)=O)c1ccc(c(F)c1)c2cncnc2 | InChi: | InChI=1S/C14H13FN2O2/c1-2-11(14(18)19)9-3-4-12(13(15)5-9)10-6-16-8-17-7-10/h3-8,11H,2H2,1H3,(H,18,19)/t11-/m1/s1 | Definition date: | 2022-03-08 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (2~{R})-2-(3-fluoranyl-4-pyrimidin-5-yl-phenyl)butanoic acid |
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| NZ0 | Name: | (3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide | Formula: | C13 H12 N6 O3 S | SMILES: | OCc1ccc(cc1)c1ccnc(c1c1n[NH]nn1)S(N)(=O)=O | InChi: | InChI=1S/C13H12N6O3S/c14-23(21,22)13-11(12-16-18-19-17-12)10(5-6-15-13)9-3-1-8(7-20)2-4-9/h1-6,20H,7H2,(H2,14,21,22)(H,16,17,18,19) | Definition date: | 2022-04-14 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide |
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| NZR | Name: | (2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide | Formula: | C14 H13 N5 O2 S | SMILES: | Cc1ccc(cc1)c1cccc(c1c1n[NH]nn1)S(N)(=O)=O | InChi: | InChI=1S/C14H13N5O2S/c1-9-5-7-10(8-6-9)11-3-2-4-12(22(15,20)21)13(11)14-16-18-19-17-14/h2-8H,1H3,(H2,15,20,21)(H,16,17,18,19) | Definition date: | 2022-04-14 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide |
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| O0F | Name: | (6P)-4-amino-6-(2H-tetrazol-5-yl)benzene-1,3-disulfonamide | Formula: | C7 H9 N7 O4 S2 | SMILES: | NS(=O)(=O)c1cc(c(cc1N)c1n[NH]nn1)S(N)(=O)=O | InChi: | InChI=1S/C7H9N7O4S2/c8-4-1-3(7-11-13-14-12-7)5(19(9,15)16)2-6(4)20(10,17)18/h1-2H,8H2,(H2,9,15,16)(H2,10,17,18)(H,11,12,13,14) | Definition date: | 2022-04-14 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (6P)-4-amino-6-(2H-tetrazol-5-yl)benzene-1,3-disulfonamide |
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| O0L | Name: | (2M)-4'-(hydroxymethyl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-ol | Formula: | C14 H12 N4 O2 | SMILES: | OCc1ccc(cc1)c1cccc(O)c1c1nnn[NH]1 | InChi: | InChI=1S/C14H12N4O2/c19-8-9-4-6-10(7-5-9)11-2-1-3-12(20)13(11)14-15-17-18-16-14/h1-7,19-20H,8H2,(H,15,16,17,18) | Definition date: | 2022-04-14 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (2M)-4'-(hydroxymethyl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-ol |
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| O2F | Name: | (2S,3R,4R)-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid | Formula: | C17 H27 N3 O5 S | SMILES: | C[CH](O)[CH](C=O)[CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O | InChi: | InChI=1S/C17H27N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-13,15,18,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10+,11-,12+,13-,15-/m1/s1 | Synonyms: | Meropenem, bound form | Definition date: | 2022-08-26 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (2~{S},3~{R},4~{R})-4-[(3~{S},5~{S})-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid |
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| Q96 | Name: | 3-azanyl-~{N}-methyl-4-(methylamino)benzenesulfonamide | Formula: | C8 H13 N3 O2 S | SMILES: | CNc1ccc(cc1N)[S](=O)(=O)NC | InChi: | InChI=1S/C8H13N3O2S/c1-10-8-4-3-6(5-7(8)9)14(12,13)11-2/h3-5,10-11H,9H2,1-2H3 | Definition date: | 2022-10-17 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | 3-azanyl-~{N}-methyl-4-(methylamino)benzenesulfonamide |
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| Q9I | Name: | 4-chloranyl-~{N}-methoxy-~{N}-methyl-benzenesulfonamide | Formula: | C8 H10 Cl N O3 S | SMILES: | CON(C)[S](=O)(=O)c1ccc(Cl)cc1 | InChi: | InChI=1S/C8H10ClNO3S/c1-10(13-2)14(11,12)8-5-3-7(9)4-6-8/h3-6H,1-2H3 | Definition date: | 2022-10-17 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | 4-chloranyl-~{N}-methoxy-~{N}-methyl-benzenesulfonamide |
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