| USE | Name: | Orientin | Formula: | C21 H20 O11 | SMILES: | OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)c(O)c4 | InChi: | InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1 | Synonyms: | 2-[3,4-bis(oxidanyl)phenyl]-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one | Definition date: | 2021-03-12 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 2-[3,4-bis(oxidanyl)phenyl]-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one |
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| YFY | Name: | (2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide | Formula: | C19 H25 N3 O3 | SMILES: | COc2cc(ccc2c1cnco1)NC(=O)C3C(C(C)C)CCCN3 | InChi: | InChI=1S/C19H25N3O3/c1-12(2)14-5-4-8-21-18(14)19(23)22-13-6-7-15(16(9-13)24-3)17-10-20-11-25-17/h6-7,9-12,14,18,21H,4-5,8H2,1-3H3,(H,22,23)/t14-,18-/m1/s1 | Definition date: | 2021-02-26 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | (2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide |
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| V8A | Name: | 2,7-bis[3-(morpholin-4-yl)propyl]-4,9-bis{[3-(morpholin-4-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone | Formula: | C42 H60 N8 O8 | SMILES: | C(CCN1CCOCC1)N2C(=O)c7c6c(C2=O)cc(NCCCN3CCOCC3)c5C(=O)N(CCCN4CCOCC4)C(c(c56)cc7NCCCN8CCOCC8)=O | InChi: | InChI=1S/C42H60N8O8/c51-39-31-29-33(43-5-1-7-45-13-21-55-22-14-45)37-35-32(40(52)49(41(37)53)11-3-9-47-17-25-57-26-18-47)30-34(44-6-2-8-46-15-23-56-24-16-46)38(36(31)35)42(54)50(39)12-4-10-48-19-27-58-28-20-48/h29-30,43-44H,1-28H2 | Definition date: | 2020-07-14 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 2,7-bis[3-(morpholin-4-yl)propyl]-4,9-bis{[3-(morpholin-4-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone |
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| V8B | Name: | 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one | Formula: | C17 H18 N2 O2 | SMILES: | Cc1ccc2n1CC(=NC2=O)c3ccc(cc3)C(C)(C)O | InChi: | InChI=1S/C17H18N2O2/c1-11-4-9-15-16(20)18-14(10-19(11)15)12-5-7-13(8-6-12)17(2,3)21/h4-9,21H,10H2,1-3H3 | Definition date: | 2021-04-28 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one |
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| UTG | Name: | N-(2-chlorophenyl)-N'-[(furan-2-yl)methyl]thiourea | Formula: | C12 H11 Cl N2 O S | SMILES: | c1cccc(c1NC(NCc2ccco2)=S)Cl | InChi: | InChI=1S/C12H11ClN2OS/c13-10-5-1-2-6-11(10)15-12(17)14-8-9-4-3-7-16-9/h1-7H,8H2,(H2,14,15,17) | Definition date: | 2020-06-01 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | N-(2-chlorophenyl)-N'-[(furan-2-yl)methyl]thiourea |
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| V9B | Name: | N-methyl-4-propanoyl-1H-pyrrole-2-carboxamide | Formula: | C9 H12 N2 O2 | SMILES: | CCC(=O)c1c[nH]c(c1)C(=O)NC | InChi: | InChI=1S/C9H12N2O2/c1-3-8(12)6-4-7(11-5-6)9(13)10-2/h4-5,11H,3H2,1-2H3,(H,10,13) | Synonyms: | N-methyl-4-propionyl-1H-pyrrole-2-carboxamide | Definition date: | 2021-05-01 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | ~{N}-methyl-4-propanoyl-1~{H}-pyrrole-2-carboxamide |
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| V9H | Name: | 3N-methyl-5N-(4-oxidanylcyclohexyl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide | Formula: | C20 H26 N4 O3 | SMILES: | CNC(=O)c1cc(n(n1)[CH](C)c2ccccc2)C(=O)N[CH]3CC[CH](O)CC3 | InChi: | InChI=1S/C20H26N4O3/c1-13(14-6-4-3-5-7-14)24-18(12-17(23-24)19(26)21-2)20(27)22-15-8-10-16(25)11-9-15/h3-7,12-13,15-16,25H,8-11H2,1-2H3,(H,21,26)(H,22,27)/t13-,15-,16-/m0/s1 | Synonyms: | N5-((1r,4S)-4-hydroxycyclohexyl)-N3-methyl-1-((S)-1-phenylethyl)-1H-pyrazole-3,5-dicarboxamide | Definition date: | 2021-05-01 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | ~{N}3-methyl-~{N}5-(4-oxidanylcyclohexyl)-1-[(1~{S})-1-phenylethyl]pyrazole-3,5-dicarboxamide |
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| V9K | Name: | 2N-methyl-4N-(4-oxidanylcyclohexyl)-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide | Formula: | C21 H26 N2 O4 | SMILES: | CNC(=O)c1oc([CH](C)c2ccccc2)c(c1)C(=O)N[CH]3CC[CH](O)CC3 | InChi: | InChI=1S/C21H26N2O4/c1-13(14-6-4-3-5-7-14)19-17(12-18(27-19)21(26)22-2)20(25)23-15-8-10-16(24)11-9-15/h3-7,12-13,15-16,24H,8-11H2,1-2H3,(H,22,26)(H,23,25)/t13-,15-,16-/m0/s1 | Synonyms: | N4-hydroxycyclohexyl-N2-methyl-5-phenylethyl-furan-2,4-dicarboxamide | Definition date: | 2021-05-01 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | ~{N}2-methyl-~{N}4-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethyl]furan-2,4-dicarboxamide |
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| ZKM | Name: | N-[(1S,2R,3E)-2-hydroxy-1-{[(3-O-sulfo-beta-D-galactopyranosyl)oxy]methyl}heptadec-3-en-1-yl]-hexadecanamide | Formula: | C40 H77 N O11 S | SMILES: | CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCC | InChi: | InChI=1S/C40H77NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-50-40-38(46)39(52-53(47,48)49)37(45)35(31-42)51-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-46H,3-26,28,30-32H2,1-2H3,(H,41,44)(H,47,48,49)/b29-27+/t33-,34+,35+,37-,38+,39-,40+/m0/s1 | Definition date: | 2021-04-30 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}hexadecanamide |
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| V9N | Name: | (3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide | Formula: | C23 H24 N2 O4 | SMILES: | CNC(=O)c1cc(cc2c1OC[C]2(C)c3ccccc3)C(=O)NC4[CH]5COC[CH]45 | InChi: | InChI=1S/C23H24N2O4/c1-23(14-6-4-3-5-7-14)12-29-20-15(22(27)24-2)8-13(9-18(20)23)21(26)25-19-16-10-28-11-17(16)19/h3-9,16-17,19H,10-12H2,1-2H3,(H,24,27)(H,25,26)/t16-,17+,19+,23-/m0/s1 | Synonyms: | rac-N5-((1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl)-N7,3-dimethyl-3-phenyl-2,3-dihydrobenzofuran-5,7-dicarboxamide | Definition date: | 2021-05-02 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | (3~{S})-~{N}7,3-dimethyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2~{H}-1-benzofuran-5,7-dicarboxamide |
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| V9Q | Name: | (3S)-3-(1H-indol-4-yl)-N7-methyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide | Formula: | C24 H23 N3 O4 | SMILES: | CNC(=O)c1cc(cc2[CH](COc12)c3cccc4[nH]ccc34)C(=O)NC5[CH]6COC[CH]56 | InChi: | InChI=1S/C24H23N3O4/c1-25-24(29)16-8-12(23(28)27-21-18-9-30-10-19(18)21)7-15-17(11-31-22(15)16)13-3-2-4-20-14(13)5-6-26-20/h2-8,17-19,21,26H,9-11H2,1H3,(H,25,29)(H,27,28)/t17-,18-,19+,21+/m0/s1 | Synonyms: | N5-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-3-(1H-indol-4-yl)-N7-methyl-2,3-dihydrobenzofuran-5,7-dicarboxamide | Definition date: | 2021-05-02 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | (3~{S})-3-(1~{H}-indol-4-yl)-~{N}7-methyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide |
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| VCD | Name: | 4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole | Formula: | C21 H24 N4 O3 S | SMILES: | C5OCC(C)N(c4cc(C1(S(C)(=O)=O)CC1)nc(c2cccc3c2ccn3)n4)C5 | InChi: | InChI=1S/C21H24N4O3S/c1-14-13-28-11-10-25(14)19-12-18(21(7-8-21)29(2,26)27)23-20(24-19)16-4-3-5-17-15(16)6-9-22-17/h3-6,9,12,14,22H,7-8,10-11,13H2,1-2H3/t14-/m1/s1 | Definition date: | 2020-07-27 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole |
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| 0W4 | Name: | ~{N}-[(2-chlorophenyl)methyl]-3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide | Formula: | C19 H16 Cl2 N4 O | SMILES: | Clc1ccccc1CNC(=O)c2nccnc2NCc3ccccc3Cl | InChi: | InChI=1S/C19H16Cl2N4O/c20-15-7-3-1-5-13(15)11-24-18-17(22-9-10-23-18)19(26)25-12-14-6-2-4-8-16(14)21/h1-10H,11-12H2,(H,23,24)(H,25,26) | Definition date: | 2021-06-09 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | ~{N}-[(2-chlorophenyl)methyl]-3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide |
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| 0X7 | Name: | 3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide | Formula: | C13 H14 N4 O | SMILES: | Cc1ccccc1CNc2nccnc2C(N)=O | InChi: | InChI=1S/C13H14N4O/c1-9-4-2-3-5-10(9)8-17-13-11(12(14)18)15-6-7-16-13/h2-7H,8H2,1H3,(H2,14,18)(H,16,17) | Definition date: | 2021-06-09 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide |
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| 0YI | Name: | 3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide | Formula: | C12 H11 Cl N4 O | SMILES: | NC(=O)c1nccnc1NCc2ccccc2Cl | InChi: | InChI=1S/C12H11ClN4O/c13-9-4-2-1-3-8(9)7-17-12-10(11(14)18)15-5-6-16-12/h1-6H,7H2,(H2,14,18)(H,16,17) | Definition date: | 2021-06-09 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide |
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| 0YK | Name: | 7-(4-cyclohexyloxyphenyl)-9-methyl-4$l^{6}-thia-1$l^{4},5,8-triazabicyclo[4.4.0]deca-1(10),6,8-triene 4,4-dioxide | Formula: | C19 H23 N3 O3 S | SMILES: | CC1=CN2CC[S](=O)(=O)N=C2C(=N1)c3ccc(OC4CCCCC4)cc3 | InChi: | InChI=1S/C19H23N3O3S/c1-14-13-22-11-12-26(23,24)21-19(22)18(20-14)15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3 | Definition date: | 2021-06-17 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 9-(4-cyclohexyloxyphenyl)-7-methyl-3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine 2,2-dioxide |
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| OLQ | Name: | 2,6-difluoro-3-methoxybenzamide | Formula: | C8 H7 F2 N O2 | SMILES: | COc1ccc(F)c(C(N)=O)c1F | InChi: | InChI=1S/C8H7F2NO2/c1-13-5-3-2-4(9)6(7(5)10)8(11)12/h2-3H,1H3,(H2,11,12) | Synonyms: | 2,6-bis(fluoranyl)-3-methoxy-benzamide | Definition date: | 2020-03-20 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 2,6-bis(fluoranyl)-3-methoxy-benzamide |
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| OM8 | Name: | 3-[(3-chlorophenyl)methoxy]-2,6-bis(fluoranyl)benzamide | Formula: | C14 H10 Cl F2 N O2 | SMILES: | NC(=O)c1c(F)ccc(OCc2cccc(Cl)c2)c1F | InChi: | InChI=1S/C14H10ClF2NO2/c15-9-3-1-2-8(6-9)7-20-11-5-4-10(16)12(13(11)17)14(18)19/h1-6H,7H2,(H2,18,19) | Definition date: | 2020-03-20 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 3-[(3-chlorophenyl)methoxy]-2,6-bis(fluoranyl)benzamide |
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| OMW | Name: | 2,6-bis(fluoranyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]benzamide | Formula: | C15 H10 F5 N O2 | SMILES: | NC(=O)c1c(F)ccc(OCc2cccc(c2)C(F)(F)F)c1F | InChi: | InChI=1S/C15H10F5NO2/c16-10-4-5-11(13(17)12(10)14(21)22)23-7-8-2-1-3-9(6-8)15(18,19)20/h1-6H,7H2,(H2,21,22) | Definition date: | 2020-03-20 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 2,6-bis(fluoranyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]benzamide |
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| P3C | Name: | TRICHLOROPLATINATE | Formula: | Cl3 Pt | SMILES: | Cl[Pt-](Cl)Cl | InChi: | InChI=1S/3ClH.Pt/h3*1H | Definition date: | 2006-02-15 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | trichloroplatinate(1-) |
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| QPB | Name: | methyl (~{Z})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoate | Formula: | C11 H12 O3 | SMILES: | COC(=O)C(C)=Cc1ccc(O)cc1 | InChi: | InChI=1S/C11H12O3/c1-8(11(13)14-2)7-9-3-5-10(12)6-4-9/h3-7,12H,1-2H3/b8-7- | Definition date: | 2020-07-16 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | methyl (~{Z})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoate |
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| QPE | Name: | methyl (~{Z})-2-methyl-3-phenyl-prop-2-enoate | Formula: | C11 H12 O2 | SMILES: | COC(=O)C(C)=Cc1ccccc1 | InChi: | InChI=1S/C11H12O2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10/h3-8H,1-2H3/b9-8- | Definition date: | 2020-07-16 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | methyl (~{Z})-2-methyl-3-phenyl-prop-2-enoate |
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| QPK | Name: | 3-chloranyl-2,6-bis(fluoranyl)phenol | Formula: | C6 H3 Cl F2 O | SMILES: | Oc1c(F)ccc(Cl)c1F | InChi: | InChI=1S/C6H3ClF2O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H | Definition date: | 2020-07-17 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 3-chloranyl-2,6-bis(fluoranyl)phenol |
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| QPN | Name: | 1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one | Formula: | C15 H16 F N3 O | SMILES: | CCC(=O)N1CCc2n(ncc2C1)c3cccc(F)c3 | InChi: | InChI=1S/C15H16FN3O/c1-2-15(20)18-7-6-14-11(10-18)9-17-19(14)13-5-3-4-12(16)8-13/h3-5,8-9H,2,6-7,10H2,1H3 | Definition date: | 2020-07-17 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one |
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| QTB | Name: | (3~{E},5~{E},7~{E})-6-methyl-8-[(6~{R})-2,2,6-trimethylcyclohexyl]octa-3,5,7-trien-2-one | Formula: | C18 H28 O | SMILES: | C[CH]1CCCC(C)(C)[CH]1C=CC(C)=CC=CC(C)=O | InChi: | InChI=1S/C18H28O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12,15,17H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+/t15-,17+/m1/s1 | Definition date: | 2020-08-06 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | (3~{E},5~{E},7~{E})-6-methyl-8-[(6~{R})-2,2,6-trimethylcyclohexyl]octa-3,5,7-trien-2-one |
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