 | | JIZ | | Name: | (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione | | Formula: | C18 H18 N6 O3 S4 | | SMILES: | C[CH]1NC(=O)c2csc(n2)[CH](C)NC(=O)c3csc(n3)[CH](CS)NC(=O)c4csc1n4 | | InChi: | InChI=1S/C18H18N6O3S4/c1-7-16-22-10(4-29-16)13(25)19-8(2)17-23-12(5-30-17)15(27)21-9(3-28)18-24-11(6-31-18)14(26)20-7/h4-9,28H,3H2,1-2H3,(H,19,25)(H,20,26)(H,21,27)/t7-,8-,9-/m0/s1 | | Definition date: | 2022-04-28 | | Last modified: | 2023-04-21 | | Release date: | 2023-04-26 | | Identifier: | (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione |
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 | | JJI | | Name: | (4S,11S,18S)-4-[[(2,4-dinitrophenyl)disulfanyl]methyl]-11,18-dimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione | | Formula: | C24 H20 N8 O7 S5 | | SMILES: | C[CH]1NC(=O)c2csc(n2)[CH](CSSc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)NC(=O)c4csc(n4)[CH](C)NC(=O)c5csc1n5 | | InChi: | InChI=1S/C24H20N8O7S5/c1-10-22-28-13(6-40-22)19(33)25-11(2)23-29-15(7-41-23)21(35)27-16(24-30-14(8-42-24)20(34)26-10)9-43-44-18-4-3-12(31(36)37)5-17(18)32(38)39/h3-8,10-11,16H,9H2,1-2H3,(H,25,33)(H,26,34)(H,27,35)/t10-,11-,16-/m0/s1 | | Definition date: | 2022-04-28 | | Last modified: | 2023-04-21 | | Release date: | 2023-04-26 | | Identifier: | (4~{S},11~{S},18~{S})-4-[[(2,4-dinitrophenyl)disulfanyl]methyl]-11,18-dimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione |
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 | | O3R | | Name: | 6-{[(3,4-dichlorophenyl)methyl](methyl)amino}pyridine-3-sulfonamide | | Formula: | C13 H13 Cl2 N3 O2 S | | SMILES: | CN(Cc1ccc(Cl)c(Cl)c1)c1ccc(cn1)S(N)(=O)=O | | InChi: | InChI=1S/C13H13Cl2N3O2S/c1-18(8-9-2-4-11(14)12(15)6-9)13-5-3-10(7-17-13)21(16,19)20/h2-7H,8H2,1H3,(H2,16,19,20) | | Definition date: | 2022-04-21 | | Last modified: | 2023-04-21 | | Release date: | 2023-04-26 | | Identifier: | 6-{[(3,4-dichlorophenyl)methyl](methyl)amino}pyridine-3-sulfonamide |
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 | | O46 | | Name: | N-[4-(3-fluorophenyl)oxan-4-yl]-2-(3-hydroxyphenyl)acetamide | | Formula: | C19 H20 F N O3 | | SMILES: | O=C(NC1(CCOCC1)c1cccc(F)c1)Cc1cccc(O)c1 | | InChi: | InChI=1S/C19H20FNO3/c20-16-5-2-4-15(13-16)19(7-9-24-10-8-19)21-18(23)12-14-3-1-6-17(22)11-14/h1-6,11,13,22H,7-10,12H2,(H,21,23) | | Definition date: | 2022-04-21 | | Last modified: | 2023-04-21 | | Release date: | 2023-04-26 | | Identifier: | N-[4-(3-fluorophenyl)oxan-4-yl]-2-(3-hydroxyphenyl)acetamide |
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 | | O4F | | Name: | N-(1-cyanocyclopropyl)-1-(3-methylpyridin-4-yl)piperidine-4-carboxamide | | Formula: | C16 H20 N4 O | | SMILES: | N#CC1(CC1)NC(=O)C1CCN(CC1)c1ccncc1C | | InChi: | InChI=1S/C16H20N4O/c1-12-10-18-7-2-14(12)20-8-3-13(4-9-20)15(21)19-16(11-17)5-6-16/h2,7,10,13H,3-6,8-9H2,1H3,(H,19,21) | | Definition date: | 2022-04-21 | | Last modified: | 2023-04-21 | | Release date: | 2023-04-26 | | Identifier: | N-(1-cyanocyclopropyl)-1-(3-methylpyridin-4-yl)piperidine-4-carboxamide |
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 | | O56 | | Name: | 1-[4-[4-chloranyl-3-(trifluoromethyl)phenyl]-4-oxidanyl-piperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one | | Formula: | C19 H26 Cl F3 N2 O2 S2 | | SMILES: | CN(C)CCSSCCC(=O)N1CCC(O)(CC1)c2ccc(Cl)c(c2)C(F)(F)F | | InChi: | InChI=1S/C19H26ClF3N2O2S2/c1-24(2)10-12-29-28-11-5-17(26)25-8-6-18(27,7-9-25)14-3-4-16(20)15(13-14)19(21,22)23/h3-4,13,27H,5-12H2,1-2H3 | | Definition date: | 2022-08-30 | | Last modified: | 2023-04-21 | | Release date: | 2023-04-26 | | Identifier: | 1-[4-[4-chloranyl-3-(trifluoromethyl)phenyl]-4-oxidanyl-piperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one |
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 | | O6C | | Name: | 1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide | | Formula: | C22 H34 Cl N3 O3 S2 | | SMILES: | CN(C)CCSSCCNC(=O)C1CCN(CC1)C(=O)C(C)(C)Oc2ccc(Cl)cc2 | | InChi: | InChI=1S/C22H34ClN3O3S2/c1-22(2,29-19-7-5-18(23)6-8-19)21(28)26-12-9-17(10-13-26)20(27)24-11-15-30-31-16-14-25(3)4/h5-8,17H,9-16H2,1-4H3,(H,24,27) | | Definition date: | 2022-08-30 | | Last modified: | 2023-04-21 | | Release date: | 2023-04-26 | | Identifier: | 1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide |
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 | | Q6L | | Name: | (1~{S})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]cyclohex-3-en-1-ol | | Formula: | C40 H58 O2 | | SMILES: | CC(CCC1=C(C)C[CH](O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2(C)C)C | | InChi: | InChI=1S/C40H58O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,25,35-37,41-42H,22,24,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-/m0/s1 | | Definition date: | 2023-03-24 | | Last modified: | 2023-04-21 | | Release date: | 2023-04-26 | | Identifier: | (1~{S})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]cyclohex-3-en-1-ol |
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 | | IRX | | Name: | 5-methyl-N-[2-(2-oxidanylideneazepan-1-yl)ethyl]-2-phenyl-1,3-oxazole-4-carboxamide | | Formula: | C19 H23 N3 O3 | | SMILES: | Cc1oc(nc1C(=O)NCCN2CCCCCC2=O)c3ccccc3 | | InChi: | InChI=1S/C19H23N3O3/c1-14-17(21-19(25-14)15-8-4-2-5-9-15)18(24)20-11-13-22-12-7-3-6-10-16(22)23/h2,4-5,8-9H,3,6-7,10-13H2,1H3,(H,20,24) | | Definition date: | 2022-07-14 | | Last modified: | 2023-04-21 | | Release date: | 2023-04-26 | | Identifier: | 5-methyl-~{N}-[2-(2-oxidanylideneazepan-1-yl)ethyl]-2-phenyl-1,3-oxazole-4-carboxamide |
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 | | IWE | | Name: | Azosemide | | Formula: | C12 H11 Cl N6 O2 S2 | | SMILES: | N[S](=O)(=O)c1cc(c(NCc2sccc2)cc1Cl)c3[nH]nnn3 | | InChi: | InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19) | | Synonyms: | 2-chloranyl-5-(1~{H}-1,2,3,4-tetrazol-5-yl)-4-(thiophen-2-ylmethylamino)benzenesulfonamide | | Definition date: | 2022-04-14 | | Last modified: | 2023-04-21 | | Release date: | 2023-04-26 | | Identifier: | 2-chloranyl-5-(1~{H}-1,2,3,4-tetrazol-5-yl)-4-(thiophen-2-ylmethylamino)benzenesulfonamide |
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 | | IWJ | | Name: | (3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-1-[(1~{S},4~{S})-2,2-dimethyl-6-methylidene-1,4-bis(oxidanyl)cyclohexyl]-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-2-one | | Formula: | C40 H56 O4 | | SMILES: | CC(=CC=CC=C(C)C=CC=C(C)C(=O)C[C]1(O)C(=C)C[CH](O)CC1(C)C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2(C)C)C | | InChi: | InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-23,34-36,41-42,44H,6,24-27H2,1-5,7-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t34-,35+,36-,40+/m0/s1 | | Synonyms: | Prasinoxanthin | | Definition date: | 2022-07-21 | | Last modified: | 2023-04-21 | | Release date: | 2023-04-26 | | Identifier: | (3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-1-[(1~{S},4~{S})-2,2-dimethyl-6-methylidene-1,4-bis(oxidanyl)cyclohexyl]-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-2-one |
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 | | IHT | | Name: | (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol | | Formula: | C40 H54 O | | SMILES: | CC(=CC=CC=C(C)C=CC=C(C)C#CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C | | InChi: | InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23,25,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1 | | Synonyms: | Allobetaxanthin | | Definition date: | 2022-07-01 | | Last modified: | 2023-04-19 | | Release date: | 2023-04-12 | | Identifier: | (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol |
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 | | II0 | | Name: | (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol | | Formula: | C40 H52 O2 | | SMILES: | CC(=CC=CC=C(C)C=CC=C(C)C#CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C#CC2=C(C)C[CH](O)CC2(C)C | | InChi: | InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 | | Synonyms: | Alloxanthin | | Definition date: | 2022-07-01 | | Last modified: | 2023-04-19 | | Release date: | 2023-04-12 | | Identifier: | (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol |
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 | | II3 | | Name: | (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol | | Formula: | C40 H54 O2 | | SMILES: | CC(=CC=CC=C(C)C=CC=C(C)C#CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2(C)C)C | | InChi: | InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1 | | Synonyms: | Monadoxanthin | | Definition date: | 2022-07-01 | | Last modified: | 2023-04-19 | | Release date: | 2023-04-12 | | Identifier: | (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol |
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 | | S0R | | Name: | (2S)-2-benzamido-4-methyl-pentanoic acid | | Formula: | C13 H17 N O3 | | SMILES: | CC(C)C[CH](NC(=O)c1ccccc1)C(O)=O | | InChi: | InChI=1S/C13H17NO3/c1-9(2)8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1 | | Definition date: | 2023-04-07 | | Last modified: | 2023-04-14 | | Release date: | 2023-04-19 | | Identifier: | (2~{S})-2-benzamido-4-methyl-pentanoic acid |
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 | | YRB | | Name: | (3R,6R,9S,12S,15S,18S,20R,24aR)-6-[(2S)-butan-2-yl]-3,12-bis[(1R)-1-hydroxy-2-methylpropyl]-8,9,11,17,18-pentamethyl-15-[(2S)-2-methylbutyl]hexadecahydropyrido[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosine-1,4,7,10,13,16,19(21H)-heptone | | Formula: | C40 H71 N7 O9 | | SMILES: | CC(C)C(O)C1C(=O)NC(CC(C)CC)C(=O)N(C)C(C)C(=O)N2CCCCC2C(=O)NC(C(O)C(C)C)C(=O)NC(C(C)CC)C(=O)N(C)C(C)C(=O)N1C | | InChi: | InChI=1S/C40H71N7O9/c1-14-23(7)20-27-39(55)44(11)26(10)38(54)47-19-17-16-18-28(47)34(50)43-30(32(48)21(3)4)35(51)42-29(24(8)15-2)40(56)45(12)25(9)37(53)46(13)31(36(52)41-27)33(49)22(5)6/h21-33,48-49H,14-20H2,1-13H3,(H,41,52)(H,42,51)(H,43,50)/t23-,24-,25-,26-,27-,28+,29+,30+,31-,32+,33+/m0/s1 | | Definition date: | 2023-02-16 | | Last modified: | 2023-04-14 | | Release date: | 2023-04-19 | | Identifier: | (3R,6R,9S,12S,15S,18S,20R,24aR)-6-[(2S)-butan-2-yl]-3,12-bis[(1R)-1-hydroxy-2-methylpropyl]-8,9,11,17,18-pentamethyl-15-[(2S)-2-methylbutyl]hexadecahydropyrido[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosine-1,4,7,10,13,16,19(21H)-heptone |
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 | | ZIY | | Name: | plitidepsin | | Formula: | C57 H87 N7 O15 | | SMILES: | CC(=O)C(=O)N1CCCC1C(=O)N(C)C(CC(C)C)C(=O)NC1C(=O)NC(C(O)CC(=O)OC(C(C)C)C(=O)C(C)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)N(C)C(Cc2ccc(OC)cc2)C(=O)OC1C)C(C)CC | | InChi: | InChI=1S/C57H87N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-34,36,39-44,46-47,49,66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1 | | Definition date: | 2023-03-13 | | Last modified: | 2023-04-14 | | Release date: | 2023-04-19 | | Identifier: | 1-(2-oxopropanoyl)-L-prolyl-N-[(3S,6R,7S,10R,11S,15S,17S,20S,22S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-15-(propan-2-yl)docosahydro-15H-pyrrolo[2,1-f][1,15,4,7,10,20]dioxatetraazacyclotricosin-7-yl]-N~2~-methyl-D-leucinamide |
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 | | VM6 | | Name: | 3-[(2E)-2-{(3Z,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]pent-3-en-1-ylidene}-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl]propyl dihydrogen phosphite | | Formula: | C31 H41 N2 O5 P | | SMILES: | CC1(C)c2ccccc2N(CCCO)C1=CC=C/CC=C1N(CCCOP(=O)(O)O)c2ccccc2C1(C)C | | InChi: | InChI=1S/C31H41N2O5P/c1-30(2)24-14-8-10-16-26(24)32(20-12-22-34)28(30)18-6-5-7-19-29-31(3,4)25-15-9-11-17-27(25)33(29)21-13-23-38-39(35,36)37/h5-6,8-11,14-19,34H,7,12-13,20-23H2,1-4H3,(H2,35,36,37)/b6-5-,28-18+,29-19+ | | Definition date: | 2022-09-01 | | Last modified: | 2023-04-14 | | Release date: | 2023-04-19 | | Identifier: | 3-[(2E)-2-{(3Z,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]pent-3-en-1-ylidene}-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl]propyl dihydrogen phosphate |
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 | | IYE | | Name: | [9-[2-carboxy-5-[2-[2-[4-(trifluoromethylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium | | Formula: | C34 H40 F3 N4 O8 S | | SMILES: | CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCN[S](=O)(=O)C(F)(F)F)=[N+](C)C)c1 | | InChi: | InChI=1S/C34H39F3N4O8S/c1-40(2)23-8-11-26-29(20-23)49-30-21-24(41(3)4)9-12-27(30)31(26)28-19-22(7-10-25(28)33(43)44)32(42)38-14-16-48-18-17-47-15-6-5-13-39-50(45,46)34(35,36)37/h7-12,19-21,39H,5-6,13-18H2,1-4H3,(H-,38,42,43,44)/p+1 | | Definition date: | 2022-04-20 | | Last modified: | 2023-04-14 | | Release date: | 2023-04-19 | | Identifier: | [9-[2-carboxy-5-[2-[2-[4-(trifluoromethylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium |
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 | | IYU | | Name: | [9-[2-carboxy-5-[2-[2-[4-(methylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium | | Formula: | C34 H43 N4 O8 S | | SMILES: | CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCN[S](C)(=O)=O)=[N+](C)C)c1 | | InChi: | InChI=1S/C34H42N4O8S/c1-37(2)24-9-12-27-30(21-24)46-31-22-25(38(3)4)10-13-28(31)32(27)29-20-23(8-11-26(29)34(40)41)33(39)35-15-17-45-19-18-44-16-7-6-14-36-47(5,42)43/h8-13,20-22,36H,6-7,14-19H2,1-5H3,(H-,35,39,40,41)/p+1 | | Definition date: | 2022-04-20 | | Last modified: | 2023-04-14 | | Release date: | 2023-04-19 | | Identifier: | [9-[2-carboxy-5-[2-[2-[4-(methylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium |
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 | | JXY | | Name: | (2~{S})-2-(4-hydroxyphenyl)-6,8-dimethyl-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one | | Formula: | C17 H16 O5 | | SMILES: | Cc1c(O)c(C)c2O[CH](CC(=O)c2c1O)c3ccc(O)cc3 | | InChi: | InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1 | | Synonyms: | Farrerol | | Definition date: | 2022-09-01 | | Last modified: | 2023-04-14 | | Release date: | 2023-04-19 | | Identifier: | (2~{S})-2-(4-hydroxyphenyl)-6,8-dimethyl-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one |
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 | | EEI | | Name: | 5,7-dimethyl-2-[(1-methyl-4-phenyl-imidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine | | Formula: | C19 H19 N5 S | | SMILES: | Cn1cc(nc1SCc2cn3c(C)cc(C)nc3n2)c4ccccc4 | | InChi: | InChI=1S/C19H19N5S/c1-13-9-14(2)24-10-16(21-18(24)20-13)12-25-19-22-17(11-23(19)3)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3 | | Definition date: | 2022-01-05 | | Last modified: | 2023-04-14 | | Release date: | 2023-04-19 | | Identifier: | 5,7-dimethyl-2-[(1-methyl-4-phenyl-imidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine |
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 | | EFJ | | Name: | 2-(1~{H}-benzimidazol-2-ylsulfanylmethyl)-3-bromanyl-5,7-dimethyl-imidazo[1,2-a]pyrimidine | | Formula: | C16 H14 Br N5 S | | SMILES: | Cc1cc(C)n2c(Br)c(CSc3[nH]c4ccccc4n3)nc2n1 | | InChi: | InChI=1S/C16H14BrN5S/c1-9-7-10(2)22-14(17)13(19-15(22)18-9)8-23-16-20-11-5-3-4-6-12(11)21-16/h3-7H,8H2,1-2H3,(H,20,21) | | Definition date: | 2022-01-05 | | Last modified: | 2023-04-14 | | Release date: | 2023-04-19 | | Identifier: | 2-(1~{H}-benzimidazol-2-ylsulfanylmethyl)-3-bromanyl-5,7-dimethyl-imidazo[1,2-a]pyrimidine |
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 | | 3ZI | | Name: | (3~{S},8~{a}~{S})-3-[(7-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione | | Formula: | C16 H16 F N3 O2 | | SMILES: | Fc1cccc2c(C[CH]3NC(=O)[CH]4CCCN4C3=O)c[nH]c12 | | InChi: | InChI=1S/C16H16FN3O2/c17-11-4-1-3-10-9(8-18-14(10)11)7-12-16(22)20-6-2-5-13(20)15(21)19-12/h1,3-4,8,12-13,18H,2,5-7H2,(H,19,21)/t12-,13-/m0/s1 | | Definition date: | 2022-12-19 | | Last modified: | 2023-04-14 | | Release date: | 2023-04-19 | | Identifier: | (3~{S},8~{a}~{S})-3-[(7-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
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 | | EHI | | Name: | 8-methyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine | | Formula: | C19 H19 N5 | | SMILES: | Cn1cc(nc1CCc2nn3cccc(C)c3n2)c4ccccc4 | | InChi: | InChI=1S/C19H19N5/c1-14-7-6-12-24-19(14)21-17(22-24)10-11-18-20-16(13-23(18)2)15-8-4-3-5-9-15/h3-9,12-13H,10-11H2,1-2H3 | | Definition date: | 2022-01-05 | | Last modified: | 2023-04-14 | | Release date: | 2023-04-19 | | Identifier: | 8-methyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine |
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