 | | VWZ | | Name: | 4-phenylbenzenesulfonic acid | | Formula: | C12 H10 O3 S | | SMILES: | O[S](=O)(=O)c1ccc(cc1)c2ccccc2 | | InChi: | InChI=1S/C12H10O3S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,13,14,15) | | Definition date: | 2023-04-12 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | 4-phenylbenzenesulfonic acid |
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 | | VXC | | Name: | 4-bromanylbenzenesulfonic acid | | Formula: | C6 H5 Br O3 S | | SMILES: | O[S](=O)(=O)c1ccc(Br)cc1 | | InChi: | InChI=1S/C6H5BrO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10) | | Definition date: | 2023-04-12 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | 4-bromanylbenzenesulfonic acid |
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 | | VXH | | Name: | pyridine-3-sulfonic acid | | Formula: | C5 H5 N O3 S | | SMILES: | O[S](=O)(=O)c1cccnc1 | | InChi: | InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9) | | Definition date: | 2023-04-12 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | pyridine-3-sulfonic acid |
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 | | VXN | | Name: | 4-chloranylbenzenesulfonic acid | | Formula: | C6 H5 Cl O3 S | | SMILES: | O[S](=O)(=O)c1ccc(Cl)cc1 | | InChi: | InChI=1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10) | | Definition date: | 2023-04-12 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | 4-chloranylbenzenesulfonic acid |
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 | | VXZ | | Name: | 2-azanyl-5-sulfo-benzoic acid | | Formula: | C7 H7 N O5 S | | SMILES: | Nc1ccc(cc1C(O)=O)[S](O)(=O)=O | | InChi: | InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13) | | Definition date: | 2023-04-12 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | 2-azanyl-5-sulfo-benzoic acid |
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 | | V5U | | Name: | (6M)-3-amino-N-{4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]pyridin-3-yl}-6-[3-(trifluoromethoxy)pyridin-2-yl]pyrazine-2-carboxamide | | Formula: | C22 H23 F3 N8 O3 | | SMILES: | FC(F)(F)Oc1cccnc1c1cnc(N)c(n1)C(=O)Nc1cnccc1N1CCC(N)C(C1)OC | | InChi: | InChI=1S/C22H23F3N8O3/c1-35-17-11-33(8-5-12(17)26)15-4-7-28-9-13(15)32-21(34)19-20(27)30-10-14(31-19)18-16(3-2-6-29-18)36-22(23,24)25/h2-4,6-7,9-10,12,17H,5,8,11,26H2,1H3,(H2,27,30)(H,32,34)/t12-,17+/m0/s1 | | Definition date: | 2023-09-08 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | (6M)-3-amino-N-{4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]pyridin-3-yl}-6-[3-(trifluoromethoxy)pyridin-2-yl]pyrazine-2-carboxamide |
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 | | XBF | | Name: | ~{N}-methyl-~{N}-octyl-3,4,5-tris(oxidanyl)benzamide | | Formula: | C16 H25 N O4 | | SMILES: | CCCCCCCCN(C)C(=O)c1cc(O)c(O)c(O)c1 | | InChi: | InChI=1S/C16H25NO4/c1-3-4-5-6-7-8-9-17(2)16(21)12-10-13(18)15(20)14(19)11-12/h10-11,18-20H,3-9H2,1-2H3 | | Definition date: | 2023-10-27 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | ~{N}-methyl-~{N}-octyl-3,4,5-tris(oxidanyl)benzamide |
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 | | Y45 | | Name: | Agrocinopine D-like (C2-C2 linked; with two alpha-D-glucopyranoses) | | Formula: | C12 H23 O14 P | | SMILES: | OC[CH]1O[CH](O)[CH](O[P](O)(=O)O[CH]2[CH](O)O[CH](CO)[CH](O)[CH]2O)[CH](O)[CH]1O | | InChi: | InChI=1S/C12H23O14P/c13-1-3-5(15)7(17)9(11(19)23-3)25-27(21,22)26-10-8(18)6(16)4(2-14)24-12(10)20/h3-20H,1-2H2,(H,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1 | | Synonyms: | Agrocinopine D-like | | Definition date: | 2023-06-09 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | bis[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate |
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 | | NJ6 | | Name: | 2-[(4-azanylcyclohexyl)amino]-7-cyclopentyl-~{N},~{N}-dimethyl-pyrrolo[2,3-d]pyrimidine-6-carboxamide | | Formula: | C20 H30 N6 O | | SMILES: | CN(C)C(=O)c1cc2cnc(N[CH]3CC[CH](N)CC3)nc2n1C4CCCC4 | | InChi: | InChI=1S/C20H30N6O/c1-25(2)19(27)17-11-13-12-22-20(23-15-9-7-14(21)8-10-15)24-18(13)26(17)16-5-3-4-6-16/h11-12,14-16H,3-10,21H2,1-2H3,(H,22,23,24)/t14-,15- | | Definition date: | 2023-01-17 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | 2-[(4-azanylcyclohexyl)amino]-7-cyclopentyl-~{N},~{N}-dimethyl-pyrrolo[2,3-d]pyrimidine-6-carboxamide |
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 | | W39 | | Name: | (6M)-3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide | | Formula: | C22 H23 F3 N8 O | | SMILES: | FC(F)(F)c1cccnc1c1cnc(N)c(n1)C(=O)Nc1ncccc1N1CCC(C)(N)CC1 | | InChi: | InChI=1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34) | | Definition date: | 2023-09-22 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | (6M)-3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide |
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 | | Q30 | | Name: | 3-[(3S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,5,14-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one | | Formula: | C23 H34 O5 | | SMILES: | C[C]12CC[CH](O)C[C]1(O)CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=CC(=O)OC5 | | InChi: | InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,20+,21+,22-,23-/m0/s1 | | Definition date: | 2023-03-15 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | 3-[(3~{S},5~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-3,5,14-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one |
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 | | VDF | | Name: | 2-O-phosphono-beta-L-arabinopyranose | | Formula: | C5 H11 O8 P | | SMILES: | O[CH]1CO[CH](O)[CH](O[P](O)(O)=O)[CH]1O | | InChi: | InChI=1S/C5H11O8P/c6-2-1-12-5(8)4(3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5-/m0/s1 | | Synonyms: | 2-O-phosphono-beta-L-arabinose | | Definition date: | 2023-03-01 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | [(2~{S},3~{R},4~{S},5~{S})-2,4,5-tris(oxidanyl)oxan-3-yl] dihydrogen phosphate |
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 | | TL0 | | Name: | 2-methylpropyl 5-fluoranyl-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl]-1,2,3-triazol-4-yl]-1~{H}-indole-2-carboxylate | | Formula: | C33 H43 F N6 O4 S | | SMILES: | CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1c3cn(CC4CCN(CCN[S](=O)(=O)c5ccc(CC(C)C)cc5)CC4)nn3 | | InChi: | InChI=1S/C33H43FN6O4S/c1-22(2)17-24-5-8-27(9-6-24)45(42,43)35-13-16-39-14-11-25(12-15-39)19-40-20-30(37-38-40)31-28-18-26(34)7-10-29(28)36-32(31)33(41)44-21-23(3)4/h5-10,18,20,22-23,25,35-36H,11-17,19,21H2,1-4H3 | | Definition date: | 2023-01-11 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | 2-methylpropyl 5-fluoranyl-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl]-1,2,3-triazol-4-yl]-1~{H}-indole-2-carboxylate |
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 | | OS0 | | Name: | 4-oxidanyl-3,4-dihydro-1H-pyrimidin-2-one | | Formula: | C4 H6 N2 O2 | | SMILES: | O[CH]1NC(=O)NC=C1 | | InChi: | InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-3,7H,(H2,5,6,8) | | Definition date: | 2023-02-10 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | 4-oxidanyl-3,4-dihydro-1~{H}-pyrimidin-2-one |
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 | | WX9 | | Name: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one | | Formula: | C26 H27 F3 N6 O | | SMILES: | C[CH]1C[C](C1)(c2cccc(c2)C3=CC(=CN([CH](C)c4cnn(C)c4)C3=O)C(F)(F)F)c5nncn5C | | InChi: | InChI=1S/C26H27F3N6O/c1-16-10-25(11-16,24-32-30-15-33(24)3)20-7-5-6-18(8-20)22-9-21(26(27,28)29)14-35(23(22)36)17(2)19-12-31-34(4)13-19/h5-9,12-17H,10-11H2,1-4H3/t16-,17-,25+/m0/s1 | | Definition date: | 2023-10-17 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{S})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one |
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 | | 9T4 | | Name: | (4R)-N-[2,5-bis(chloranyl)phenyl]-4-(furan-2-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide | | Formula: | C21 H18 Cl2 N2 O3 | | SMILES: | CC1=C([CH](c2occc2)C3=C(CCCC3=O)N1)C(=O)Nc4cc(Cl)ccc4Cl | | InChi: | InChI=1S/C21H18Cl2N2O3/c1-11-18(21(27)25-15-10-12(22)7-8-13(15)23)20(17-6-3-9-28-17)19-14(24-11)4-2-5-16(19)26/h3,6-10,20,24H,2,4-5H2,1H3,(H,25,27)/t20-/m0/s1 | | Definition date: | 2023-04-19 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | (4~{R})-~{N}-[2,5-bis(chloranyl)phenyl]-4-(furan-2-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxamide |
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 | | 9UJ | | Name: | (2R,4R)-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid | | Formula: | C22 H19 Cl N2 O4 S | | SMILES: | Cc1onc(C)c1c2ccc(cc2)C(=O)N3[CH](CS[CH]3c4ccccc4Cl)C(O)=O | | InChi: | InChI=1S/C22H19ClN2O4S/c1-12-19(13(2)29-24-12)14-7-9-15(10-8-14)20(26)25-18(22(27)28)11-30-21(25)16-5-3-4-6-17(16)23/h3-10,18,21H,11H2,1-2H3,(H,27,28)/t18-,21+/m0/s1 | | Synonyms: | TUG-1375 | | Definition date: | 2023-04-20 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | (2~{R},4~{R})-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid |
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 | | HIR | | Name: | methyliridium(III) mesoporphyrin | | Formula: | C35 H33 Ir N4 O5 | | SMILES: | O=C(O)CCC=1C2=Cc3c(CCC(=O)O)c(C)c4C=C5C(C)=C(C=C)C=6C=C7C(C)=C(C=C)C8=CC(C=1C)=N2[Ir](C=O)(n43)(N5=6)N78 | | InChi: | InChI=1S/C34H34N4O4.CHO.Ir/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25 | | Definition date: | 2022-04-14 | | Last modified: | 2024-01-19 | | Release date: | 2023-02-22 | | Identifier: | [3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](formyl)iridium |
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 | | IJ5 | | Name: | (2~{R})-2-(2-chlorophenyl)-2-oxidanyl-ethanenitrile | | Formula: | C8 H6 Cl N O | | SMILES: | O[CH](C#N)c1ccccc1Cl | | InChi: | InChI=1S/C8H6ClNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8,11H/t8-/m0/s1 | | Synonyms: | (R)-2-chloromandelonitrile | | Definition date: | 2022-07-04 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | (2~{R})-2-(2-chlorophenyl)-2-oxidanyl-ethanenitrile |
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 | | QIY | | Name: | (2S,4R)-N-[(1S)-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide | | Formula: | C50 H63 Cl2 N9 O9 S | | SMILES: | CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C(=O)N[CH](CC(=O)NCCOCCOCCOCCNC(=O)C[CH]2[NH2]=C(c3ccc(Cl)cc3)c4c(C)c(C)sc4n5c(C)nnc25)c6ccc(Cl)cc6)c7onc(C)c7 | | InChi: | InChI=1S/C50H63Cl2N9O9S/c1-28(2)44(41-23-29(3)59-70-41)49(66)60-27-37(62)24-40(60)48(65)56-38(33-7-11-35(51)12-8-33)25-42(63)53-15-17-67-19-21-69-22-20-68-18-16-54-43(64)26-39-47-58-57-32(6)61(47)50-45(30(4)31(5)71-50)46(55-39)34-9-13-36(52)14-10-34/h7-14,23,28,37-40,44,62H,15-22,24-27,55H2,1-6H3,(H,53,63)(H,54,64)(H,56,65)/t37-,38+,39+,40+,44-/m1/s1 | | Definition date: | 2022-11-02 | | Last modified: | 2024-01-16 | | Release date: | 2023-02-15 | | Identifier: | (2~{S},4~{R})-~{N}-[(1~{S})-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
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 | | RBH | | Name: | ~{N}-[(2~{S},3~{S},4~{S},5~{R})-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]-2-oxidanyl-ethanamide | | Formula: | C14 H27 N4 O9 | | SMILES: | OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1NC(=O)COCCOCCOCCN=[N+]=N | | InChi: | InChI=1S/C14H26N4O9/c15-18-16-1-2-24-3-4-25-5-6-26-8-10(20)17-11-9(7-19)27-14(23)13(22)12(11)21/h9,11-15,19,21-23H,1-8H2/p+1/t9-,11-,12+,13-,14-/m1/s1 | | Definition date: | 2022-11-28 | | Last modified: | 2024-01-14 | | Release date: | 2023-11-29 | | Identifier: | azanylidene-[2-[2-[2-[2-[[(2~{S},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethoxy]ethylimino]azanium |
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 | | Y5E | | Name: | mepyramine | | Formula: | C17 H23 N3 O | | SMILES: | COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 | | InChi: | InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 | | Synonyms: | ~{N}'-[(4-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-~{N}'-pyridin-2-yl-ethane-1,2-diamine | | Definition date: | 2023-11-21 | | Last modified: | 2024-01-12 | | Release date: | 2024-01-17 | | Identifier: | ~{N}'-[(4-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-~{N}'-pyridin-2-yl-ethane-1,2-diamine |
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 | | Y5N | | Name: | 3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline | | Formula: | C19 H16 Cl2 N2 | | SMILES: | Clc1cccc(N[CH](Cc2ccccc2)c3ccc(Cl)nc3)c1 | | InChi: | InChI=1S/C19H16Cl2N2/c20-16-7-4-8-17(12-16)23-18(11-14-5-2-1-3-6-14)15-9-10-19(21)22-13-15/h1-10,12-13,18,23H,11H2/t18-/m0/s1 | | Definition date: | 2023-11-21 | | Last modified: | 2024-01-12 | | Release date: | 2024-01-17 | | Identifier: | 3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline |
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 | | Y5R | | Name: | desloratadine | | Formula: | C19 H19 Cl N2 | | SMILES: | Clc1ccc2c(CCc3cccnc3C2=C4CCNCC4)c1 | | InChi: | InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2 | | Synonyms: | 13-chloranyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene | | Definition date: | 2023-11-21 | | Last modified: | 2024-01-12 | | Release date: | 2024-01-17 | | Identifier: | 13-chloranyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene |
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 | | X0K | | Name: | [(2~{S})-2-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propyl] dihydrogen phosphite | | Formula: | C28 H23 O5 P | | SMILES: | O[CH](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)COP(O)O | | InChi: | InChI=1S/C28H23O5P/c29-25(18-33-34(30)31)17-32-16-20-6-4-19(5-7-20)8-9-21-10-11-24-13-12-22-2-1-3-23-14-15-26(21)28(24)27(22)23/h1-7,10-15,25,29-31H,16-18H2/t25-/m0/s1 | | Definition date: | 2023-05-26 | | Last modified: | 2024-01-12 | | Release date: | 2024-01-17 | | Identifier: | [(2~{S})-2-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propyl] dihydrogen phosphite |
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