| P0I | Name: | 4-[3-(2-cyclohexylethoxy)benzoyl]-N-phenylpiperazine-1-carboxamide | Formula: | C26 H33 N3 O3 | SMILES: | O=C(Nc1ccccc1)N1CCN(CC1)C(=O)c1cccc(OCCC2CCCCC2)c1 | InChi: | InChI=1S/C26H33N3O3/c30-25(22-10-7-13-24(20-22)32-19-14-21-8-3-1-4-9-21)28-15-17-29(18-16-28)26(31)27-23-11-5-2-6-12-23/h2,5-7,10-13,20-21H,1,3-4,8-9,14-19H2,(H,27,31) | Definition date: | 2022-05-20 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | 4-[3-(2-cyclohexylethoxy)benzoyl]-N-phenylpiperazine-1-carboxamide |
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| K9I | Name: | (3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-((R,Z)-4-(hydroxymethyl)hex-2-en-2-yl)-9-methoxy-12,12-dimethyl-6-oxa-1(1,3)-benzenacyclododecaphan-5-one | Formula: | C26 H40 O7 | SMILES: | CC[CH](CO)C=C(C)[CH]1C[CH](C[CH](O)C(C)(C)c2cccc(C[CH](O)[CH](O)C(=O)O1)c2)OC | InChi: | InChI=1S/C26H40O7/c1-6-17(15-27)10-16(2)22-13-20(32-5)14-23(29)26(3,4)19-9-7-8-18(11-19)12-21(28)24(30)25(31)33-22/h7-11,17,20-24,27-30H,6,12-15H2,1-5H3/b16-10-/t17-,20-,21-,22+,23+,24+/m1/s1 | Definition date: | 2022-05-23 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (3~{R},4~{S},7~{S},9~{S},11~{S})-7-[(~{Z},4~{R})-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-3,4,11-tris(oxidanyl)-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one |
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| QIA | Name: | 5-[(phenylmethyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid | Formula: | C19 H14 N4 O2 | SMILES: | OC(=O)c1ccc2c(c1)nc(NCc3ccccc3)c4ncncc24 | InChi: | InChI=1S/C19H14N4O2/c24-19(25)13-6-7-14-15-10-20-11-22-17(15)18(23-16(14)8-13)21-9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,21,23)(H,24,25) | Definition date: | 2022-10-31 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | 5-[(phenylmethyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid |
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| C9I | Name: | (5~{R})-3-(6-carbamimidoylpyridin-3-yl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide | Formula: | C23 H23 N5 O3 | SMILES: | CC[CH](NC(=O)[CH]1CN(C(=O)O1)c2ccc(nc2)C(N)=N)c3cccc4ccccc34 | InChi: | InChI=1S/C23H23N5O3/c1-2-18(17-9-5-7-14-6-3-4-8-16(14)17)27-22(29)20-13-28(23(30)31-20)15-10-11-19(21(24)25)26-12-15/h3-12,18,20H,2,13H2,1H3,(H3,24,25)(H,27,29)/t18-,20+/m0/s1 | Definition date: | 2021-12-14 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (5~{R})-3-(6-carbamimidoylpyridin-3-yl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide |
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| O1F | Name: | (5~{Z})-5-[(2,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | Formula: | C12 H11 N O4 S2 | SMILES: | COc1cc(C=C2SC(=S)NC2=O)c(OC)cc1O | InChi: | InChI=1S/C12H11NO4S2/c1-16-8-5-7(14)9(17-2)3-6(8)4-10-11(15)13-12(18)19-10/h3-5,14H,1-2H3,(H,13,15,18)/b10-4- | Definition date: | 2022-08-25 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (5~{Z})-5-[(2,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| JY6 | Name: | (3~{Z})-3-(3-oxidanylidene-1~{H}-indol-2-ylidene)-1~{H}-indol-2-one | Formula: | C16 H10 N2 O2 | SMILES: | O=C1Nc2ccccc2C1=C3Nc4ccccc4C3=O | InChi: | InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13- | Synonyms: | indirubin | Definition date: | 2022-05-16 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (3~{Z})-3-(3-oxidanylidene-1~{H}-indol-2-ylidene)-1~{H}-indol-2-one |
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| M0I | Name: | 4-({N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)benzamido}methyl)-3-fluoro-N-hydroxybenzamide | Formula: | C26 H27 F N4 O4 | SMILES: | CN(C)c1ccc(cc1)C(=O)N(Cc1ccc(cc1F)C(=O)NO)CC(=O)NCc1ccccc1 | InChi: | InChI=1S/C26H27FN4O4/c1-30(2)22-12-10-19(11-13-22)26(34)31(17-24(32)28-15-18-6-4-3-5-7-18)16-21-9-8-20(14-23(21)27)25(33)29-35/h3-14,35H,15-17H2,1-2H3,(H,28,32)(H,29,33) | Definition date: | 2022-03-10 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | 4-({N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)benzamido}methyl)-3-fluoro-N-hydroxybenzamide |
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| M0R | Name: | 19-chloro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine | Formula: | C21 H22 Cl N3 O5 | SMILES: | Clc1cc2Nc3ncnc4cc(OC)c(cc43)OCCOCCOCCOc2cc1 | InChi: | InChI=1S/C21H22ClN3O5/c1-26-19-12-16-15-11-20(19)30-9-7-28-5-4-27-6-8-29-18-3-2-14(22)10-17(18)25-21(15)24-13-23-16/h2-3,10-13H,4-9H2,1H3,(H,23,24,25) | Definition date: | 2022-03-11 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | 19-chloro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine |
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| M19 | Name: | 4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol | Formula: | C15 H11 Cl F N3 O3 | SMILES: | Clc1cc(Nc2ncnc3cc(OC)c(O)cc32)c(O)cc1F | InChi: | InChI=1S/C15H11ClFN3O3/c1-23-14-5-10-7(2-13(14)22)15(19-6-18-10)20-11-3-8(16)9(17)4-12(11)21/h2-6,21-22H,1H3,(H,18,19,20) | Definition date: | 2022-03-11 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | 4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol |
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| KGL | Name: | (1^4Z,5^2E)-6^3-(trifluoromethyl)-5^1,5^6-dihydro-1^1H-8-aza-2(3,6)-quinolina-5(1,3)-pyridazina-1(4,1)-pyrazola-6(1,4)-benzenacyclododecaphane-5^6,7-dione | Formula: | C30 H25 F3 N6 O2 | SMILES: | FC(F)(F)c1cc2ccc1C(=O)NCCCCn3cc(cn3)c4cnc5ccc(CC[N]6N=C2C=CC6=O)cc5c4 | InChi: | InChI=1S/C30H25F3N6O2/c31-30(32,33)25-15-20-4-5-24(25)29(41)34-10-1-2-11-38-18-23(17-36-38)22-14-21-13-19(3-6-26(21)35-16-22)9-12-39-28(40)8-7-27(20)37-39/h3-8,13-18H,1-2,9-12H2,(H,34,41) | Definition date: | 2022-09-20 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 |
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| KVU | Name: | 1-(2,4-dichlorophenyl)-3-oxidanyl-urea | Formula: | C7 H6 Cl2 N2 O2 | SMILES: | ONC(=O)Nc1ccc(Cl)cc1Cl | InChi: | InChI=1S/C7H6Cl2N2O2/c8-4-1-2-6(5(9)3-4)10-7(12)11-13/h1-3,13H,(H2,10,11,12) | Definition date: | 2022-06-07 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | 1-(2,4-dichlorophenyl)-3-oxidanyl-urea |
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| M1O | Name: | 19-chloro-18-fluoro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine | Formula: | C21 H21 Cl F N3 O5 | SMILES: | Clc1cc2Nc3ncnc4cc(OC)c(cc43)OCCOCCOCCOc2cc1F | InChi: | InChI=1S/C21H21ClFN3O5/c1-27-19-11-16-13-8-20(19)31-7-5-29-3-2-28-4-6-30-18-10-15(23)14(22)9-17(18)26-21(13)25-12-24-16/h8-12H,2-7H2,1H3,(H,24,25,26) | Definition date: | 2022-03-11 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | 19-chloro-18-fluoro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine |
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| CI5 | Name: | (5~{R})-3-(4-carbamimidoylphenyl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide | Formula: | C24 H24 N4 O3 | SMILES: | CC[CH](NC(=O)[CH]1CN(C(=O)O1)c2ccc(cc2)C(N)=N)c3cccc4ccccc34 | InChi: | InChI=1S/C24H24N4O3/c1-2-20(19-9-5-7-15-6-3-4-8-18(15)19)27-23(29)21-14-28(24(30)31-21)17-12-10-16(11-13-17)22(25)26/h3-13,20-21H,2,14H2,1H3,(H3,25,26)(H,27,29)/t20-,21+/m0/s1 | Definition date: | 2021-12-14 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (5~{R})-3-(4-carbamimidoylphenyl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide |
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| QRD | Name: | 8-(4-azanylbutyl)-6-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one | Formula: | C19 H19 Cl F3 N5 O | SMILES: | CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3cc(ccc3Cl)C(F)(F)F | InChi: | InChI=1S/C19H19ClF3N5O/c1-25-18-26-10-11-8-14(13-9-12(19(21,22)23)4-5-15(13)20)17(29)28(16(11)27-18)7-3-2-6-24/h4-5,8-10H,2-3,6-7,24H2,1H3,(H,25,26,27) | Definition date: | 2022-11-14 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | 8-(4-azanylbutyl)-6-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one |
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| QRR | Name: | 8-(4-azanylbutyl)-6-(2-chlorophenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one | Formula: | C18 H20 Cl N5 O | SMILES: | CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3ccccc3Cl | InChi: | InChI=1S/C18H20ClN5O/c1-21-18-22-11-12-10-14(13-6-2-3-7-15(13)19)17(25)24(16(12)23-18)9-5-4-8-20/h2-3,6-7,10-11H,4-5,8-9,20H2,1H3,(H,21,22,23) | Definition date: | 2022-11-14 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | 8-(4-azanylbutyl)-6-(2-chlorophenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one |
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| BJ6 | Name: | 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid | Formula: | C18 H15 N O3 | SMILES: | OC(=O)CCc1oc(c2ccccc2)c(n1)c3ccccc3 | InChi: | InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21) | Definition date: | 2022-03-29 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid |
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| 0IE | Name: | Siphonaxanthin | Formula: | C40 H56 O4 | SMILES: | CC1=C(CC(=O)C(CO)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2(C)C)C)C(C)(C)C[CH](O)C1 | InChi: | InChI=1S/C40H56O4/c1-28(16-12-17-30(3)20-21-36-31(4)22-34(42)25-39(36,6)7)14-10-11-15-29(2)18-13-19-33(27-41)38(44)24-37-32(5)23-35(43)26-40(37,8)9/h10-22,34-36,41-43H,23-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+/t34-,35+,36-/m0/s1 | Definition date: | 2022-01-21 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3-(hydroxymethyl)-7,12,16-trimethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]-1-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-2-one |
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| 0UR | Name: | Siphonein | Formula: | C52 H76 O5 | SMILES: | CCCCCCCCCC=CC(=O)OCC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[CH]1C(=C[CH](O)CC1(C)C)C)C(=O)CC2=C(C)C[CH](O)CC2(C)C | InChi: | InChI=1S/C52H76O5/c1-11-12-13-14-15-16-17-18-19-30-50(56)57-38-44(49(55)35-48-43(6)34-46(54)37-52(48,9)10)29-23-28-40(3)25-21-20-24-39(2)26-22-27-41(4)31-32-47-42(5)33-45(53)36-51(47,7)8/h19-33,45-47,53-54H,11-18,34-38H2,1-10H3/b21-20+,26-22+,28-23+,30-19-,32-31+,39-24+,40-25+,41-27+,44-29+/t45-,46+,47-/m0/s1 | Definition date: | 2022-01-21 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | [(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-6,11,15-trimethyl-17-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]-2-[2-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]ethanoyl]heptadeca-2,4,6,8,10,12,14,16-octaenyl] (~{Z})-dodec-2-enoate |
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| HNU | Name: | (2~{S})-2-acetamido-~{N}-prop-2-enyl-pentanediamide | Formula: | C10 H17 N3 O3 | SMILES: | CC(=O)N[CH](CCC(N)=O)C(=O)NCC=C | InChi: | InChI=1S/C10H17N3O3/c1-3-6-12-10(16)8(13-7(2)14)4-5-9(11)15/h3,8H,1,4-6H2,2H3,(H2,11,15)(H,12,16)(H,13,14)/t8-/m0/s1 | Definition date: | 2022-02-07 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (2~{S})-2-acetamido-~{N}-prop-2-enyl-pentanediamide |
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| HQX | Name: | (2~{S},3~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-methyl-pentanamide | Formula: | C11 H17 Br N2 O2 | SMILES: | CC[CH](C)[CH](NC(C)=O)C(=O)NCC#CBr | InChi: | InChI=1S/C11H17BrN2O2/c1-4-8(2)10(14-9(3)15)11(16)13-7-5-6-12/h8,10H,4,7H2,1-3H3,(H,13,16)(H,14,15)/t8-,10-/m0/s1 | Definition date: | 2022-02-07 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (2~{S},3~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-methyl-pentanamide |
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| HWC | Name: | 3-azanyl-5-bromanyl-1-methyl-pyridin-2-one | Formula: | C6 H7 Br N2 O | SMILES: | CN1C=C(Br)C=C(N)C1=O | InChi: | InChI=1S/C6H7BrN2O/c1-9-3-4(7)2-5(8)6(9)10/h2-3H,8H2,1H3 | Definition date: | 2022-02-07 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | 3-azanyl-5-bromanyl-1-methyl-pyridin-2-one |
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| I90 | Name: | 2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-(3-nitrophenyl)pyridazin-3-one | Formula: | C25 H20 N6 O3 | SMILES: | Cn1cc(cn1)c2cnc3ccc(CCN4N=C(C=CC4=O)c5cccc(c5)[N+]([O-])=O)cc3c2 | InChi: | InChI=1S/C25H20N6O3/c1-29-16-21(15-27-29)20-12-19-11-17(5-6-23(19)26-14-20)9-10-30-25(32)8-7-24(28-30)18-3-2-4-22(13-18)31(33)34/h2-8,11-16H,9-10H2,1H3 | Definition date: | 2022-06-17 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | 2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-(3-nitrophenyl)pyridazin-3-one |
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| I94 | Name: | ~{N}-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxidanylidene-pyridazin-3-yl]-2-(trifluoromethyl)benzamide | Formula: | C28 H23 F3 N6 O2 | SMILES: | CNC(=O)c1ccc(cc1C(F)(F)F)C2=NN(CCc3ccc4ncc(cc4c3)c5cnn(C)c5)C(=O)C=C2 | InChi: | InChI=1S/C28H23F3N6O2/c1-32-27(39)22-5-4-18(13-23(22)28(29,30)31)25-7-8-26(38)37(35-25)10-9-17-3-6-24-19(11-17)12-20(14-33-24)21-15-34-36(2)16-21/h3-8,11-16H,9-10H2,1-2H3,(H,32,39) | Definition date: | 2022-06-17 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | ~{N}-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxidanylidene-pyridazin-3-yl]-2-(trifluoromethyl)benzamide |
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| IIV | Name: | (2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)butanediamide | Formula: | C9 H12 Br N3 O3 | SMILES: | CC(=O)N[CH](CC(N)=O)C(=O)NCC#CBr | InChi: | InChI=1S/C9H12BrN3O3/c1-6(14)13-7(5-8(11)15)9(16)12-4-2-3-10/h7H,4-5H2,1H3,(H2,11,15)(H,12,16)(H,13,14)/t7-/m0/s1 | Definition date: | 2022-03-22 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)butanediamide |
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| IIY | Name: | (~{N}~{E})-2-acetamido-~{N}-prop-2-enylidene-ethanamide | Formula: | C7 H10 N2 O2 | SMILES: | CC(=O)NCC(=O)N=CC=C | InChi: | InChI=1S/C7H10N2O2/c1-3-4-8-7(11)5-9-6(2)10/h3-4H,1,5H2,2H3,(H,9,10)/b8-4+ | Definition date: | 2022-03-22 | Last modified: | 2022-11-18 | Release date: | 2022-11-23 | Identifier: | (~{N}~{E})-2-acetamido-~{N}-prop-2-enylidene-ethanamide |
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