 | | XV0 | | Name: | 2-(4-cyanoanilino)-N-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide | | Formula: | C23 H16 N6 O | | SMILES: | N#Cc1ccc(cc1)Nc1nc(ccn1)C(=O)Nc1cnccc1c1ccccc1 | | InChi: | InChI=1S/C23H16N6O/c24-14-16-6-8-18(9-7-16)27-23-26-13-11-20(29-23)22(30)28-21-15-25-12-10-19(21)17-4-2-1-3-5-17/h1-13,15H,(H,28,30)(H,26,27,29) | | Definition date: | 2022-12-13 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | 2-(4-cyanoanilino)-N-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide |
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 | | VK9 | | Name: | ~{N}-[3-[2-(6-aminopurin-9-yl)ethanoylamino]propyl]-5-[(3~{R})-1,2-dithiolan-3-yl]pentanamide | | Formula: | C18 H27 N7 O2 S2 | | SMILES: | Nc1ncnc2n(CC(=O)NCCCNC(=O)CCCC[CH]3CCSS3)cnc12 | | InChi: | InChI=1S/C18H27N7O2S2/c19-17-16-18(23-11-22-17)25(12-24-16)10-15(27)21-8-3-7-20-14(26)5-2-1-4-13-6-9-28-29-13/h11-13H,1-10H2,(H,20,26)(H,21,27)(H2,19,22,23)/t13-/m1/s1 | | Definition date: | 2023-03-09 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | ~{N}-[3-[2-(6-aminopurin-9-yl)ethanoylamino]propyl]-5-[(3~{R})-1,2-dithiolan-3-yl]pentanamide |
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 | | TJ9 | | Name: | ~{N}-[5-(2-azanyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]ethanamide | | Formula: | C9 H10 N4 O S2 | | SMILES: | CC(=O)Nc1sc(c(C)n1)c2csc(N)n2 | | InChi: | InChI=1S/C9H10N4OS2/c1-4-7(6-3-15-8(10)13-6)16-9(11-4)12-5(2)14/h3H,1-2H3,(H2,10,13)(H,11,12,14) | | Definition date: | 2023-01-05 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | ~{N}-[5-(2-azanyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]ethanamide |
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 | | RWR | | Name: | (2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid | | Formula: | C25 H30 O4 | | SMILES: | Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O | | InChi: | InChI=1S/C25H30O4/c1-15-7-11-19(16-8-9-16)22(21(15)23(24(26)27)29-25(2,3)4)18-10-12-20-17(14-18)6-5-13-28-20/h7,10-12,14,16,23H,5-6,8-9,13H2,1-4H3,(H,26,27)/t23-/m0/s1 | | Definition date: | 2022-12-07 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | (2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
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 | | W2Q | | Name: | (2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid | | Formula: | C24 H26 O4 | | SMILES: | Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[CH](OC5CC5)C(O)=O | | InChi: | InChI=1S/C24H26O4/c1-14-4-10-19(15-5-6-15)22(21(14)23(24(25)26)28-18-8-9-18)17-7-11-20-16(13-17)3-2-12-27-20/h4,7,10-11,13,15,18,23H,2-3,5-6,8-9,12H2,1H3,(H,25,26)/t23-/m0/s1 | | Definition date: | 2023-04-26 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | (2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid |
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 | | YWI | | Name: | 5'-O-[(R)-(3-{[(1M)-3'-bromo[1,1'-biphenyl]-3-carbonyl]amino}propoxy)(hydroxy)phosphoryl]-2'-deoxyguanosine | | Formula: | C26 H28 Br N6 O8 P | | SMILES: | Brc1cccc(c1)c1cccc(c1)C(=O)NCCCOP(=O)(O)OCC1OC(CC1O)n1cnc2c1N=C(N)NC2=O | | InChi: | InChI=1S/C26H28BrN6O8P/c27-18-7-2-5-16(11-18)15-4-1-6-17(10-15)24(35)29-8-3-9-39-42(37,38)40-13-20-19(34)12-21(41-20)33-14-30-22-23(33)31-26(28)32-25(22)36/h1-2,4-7,10-11,14,19-21,34H,3,8-9,12-13H2,(H,29,35)(H,37,38)(H3,28,31,32,36)/t19-,20+,21+/m0/s1 | | Definition date: | 2023-03-01 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | 5'-O-[(R)-(3-{[(1M)-3'-bromo[1,1'-biphenyl]-3-carbonyl]amino}propoxy)(hydroxy)phosphoryl]-2'-deoxyguanosine |
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 | | YZI | | Name: | (3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide | | Formula: | C19 H27 Cl F N5 O2 | | SMILES: | O=C(N1CCN(C)CC1)N1CC(CC(CN)C1)C(=O)Nc1ccc(Cl)c(F)c1 | | InChi: | InChI=1S/C19H27ClFN5O2/c1-24-4-6-25(7-5-24)19(28)26-11-13(10-22)8-14(12-26)18(27)23-15-2-3-16(20)17(21)9-15/h2-3,9,13-14H,4-8,10-12,22H2,1H3,(H,23,27)/t13-,14-/m0/s1 | | Definition date: | 2023-03-06 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | (3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide |
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 | | ZNF | | Name: | (3S)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide | | Formula: | C20 H28 Cl F N4 O2 | | SMILES: | CC1CN(CC(C)N1C)C(=O)N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1 | | InChi: | InChI=1S/C20H28ClFN4O2/c1-13-10-26(11-14(2)24(13)3)20(28)25-8-4-5-15(12-25)19(27)23-16-6-7-17(21)18(22)9-16/h6-7,9,13-15H,4-5,8,10-12H2,1-3H3,(H,23,27)/t13-,14+,15-/m0/s1 | | Definition date: | 2023-03-17 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | (3S)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide |
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 | | Z1I | | Name: | (3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide | | Formula: | C21 H31 Cl F N5 O2 | | SMILES: | CC1CN(CC(C)N1C)C(=O)N1CC(CC(CN)C1)C(=O)Nc1ccc(Cl)c(F)c1 | | InChi: | InChI=1S/C21H31ClFN5O2/c1-13-9-27(10-14(2)26(13)3)21(30)28-11-15(8-24)6-16(12-28)20(29)25-17-4-5-18(22)19(23)7-17/h4-5,7,13-16H,6,8-12,24H2,1-3H3,(H,25,29)/t13-,14+,15-,16-/m0/s1 | | Definition date: | 2023-03-06 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | (3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide |
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 | | Z1Z | | Name: | (3S,5R)-N-(4-chloro-3-fluorophenyl)-1-(4-glycylpiperazine-1-carbonyl)-5-(hydroxymethyl)piperidine-3-carboxamide | | Formula: | C20 H27 Cl F N5 O4 | | SMILES: | O=C(N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)CN | | InChi: | InChI=1S/C20H27ClFN5O4/c21-16-2-1-15(8-17(16)22)24-19(30)14-7-13(12-28)10-27(11-14)20(31)26-5-3-25(4-6-26)18(29)9-23/h1-2,8,13-14,28H,3-7,9-12,23H2,(H,24,30)/t13-,14+/m1/s1 | | Definition date: | 2023-03-06 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | (3S,5R)-N-(4-chloro-3-fluorophenyl)-1-(4-glycylpiperazine-1-carbonyl)-5-(hydroxymethyl)piperidine-3-carboxamide |
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 | | Z2O | | Name: | {4-[(3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(hydroxymethyl)piperidine-1-carbonyl]piperazin-1-yl}acetic acid | | Formula: | C20 H26 Cl F N4 O5 | | SMILES: | OC(=O)CN1CCN(CC1)C(=O)N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1 | | InChi: | InChI=1S/C20H26ClFN4O5/c21-16-2-1-15(8-17(16)22)23-19(30)14-7-13(12-27)9-26(10-14)20(31)25-5-3-24(4-6-25)11-18(28)29/h1-2,8,13-14,27H,3-7,9-12H2,(H,23,30)(H,28,29)/t13-,14+/m1/s1 | | Definition date: | 2023-03-06 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | {4-[(3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(hydroxymethyl)piperidine-1-carbonyl]piperazin-1-yl}acetic acid |
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 | | U38 | | Name: | Estradiol-17beta-glucuronide | | Formula: | C24 H32 O8 | | SMILES: | C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O[CH]5O[CH]([CH](O)[CH](O)[CH]5O)C(O)=O | | InChi: | InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 | | Definition date: | 2023-05-12 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-3-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid |
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 | | Z3F | | Name: | (3S)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide | | Formula: | C18 H24 Cl F N4 O2 | | SMILES: | O=C(N1CCN(C)CC1)N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1 | | InChi: | InChI=1S/C18H24ClFN4O2/c1-22-7-9-23(10-8-22)18(26)24-6-2-3-13(12-24)17(25)21-14-4-5-15(19)16(20)11-14/h4-5,11,13H,2-3,6-10,12H2,1H3,(H,21,25)/t13-/m0/s1 | | Definition date: | 2023-03-06 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | (3S)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide |
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 | | 06L | | Name: | Betulinic acid | | Formula: | C30 H48 O3 | | SMILES: | CC(=C)[CH]1CC[C]2(CC[C]3(C)[CH](CC[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]12)C(O)=O | | InChi: | InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 | | Definition date: | 2022-09-28 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | (1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-oxidanyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid |
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 | | 06Q | | Name: | N-[(2S)-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2S,3S)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide | | Formula: | C34 H35 F N4 O6 | | SMILES: | O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](Cc2ccc(F)cc2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5 | | InChi: | InChI=1S/C34H35FN4O6/c35-25-14-12-21(13-15-25)17-27(39-33(43)29-19-23-9-4-5-11-28(23)45-29)32(42)38-26(18-24-10-6-16-36-31(24)41)30(40)34(44)37-20-22-7-2-1-3-8-22/h1-5,7-9,11-15,19,24,26-27,30,40H,6,10,16-18,20H2,(H,36,41)(H,37,44)(H,38,42)(H,39,43)/t24-,26-,27-,30-/m0/s1 | | Definition date: | 2022-09-29 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | ~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide |
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 | | U5L | | Name: | (2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid | | Formula: | C26 H32 O4 | | SMILES: | Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[CH](OC(C)(C)C)C(O)=O | | InChi: | InChI=1S/C26H32O4/c1-15-8-11-20(17-9-10-17)23(22(15)24(25(27)28)30-26(3,4)5)19-12-13-21-18(16(19)2)7-6-14-29-21/h8,11-13,17,24H,6-7,9-10,14H2,1-5H3,(H,27,28)/t24-/m0/s1 | | Definition date: | 2023-01-26 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | (2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
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 | | OFU | | Name: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile | | Formula: | C23 H28 N7 O2 S | | SMILES: | C[CH](Oc1ccnc(n1)c2noc(n2)[C]3(C)CCCc4sc(N)c(C#N)c34)[CH]5CCC[NH+]5C | | InChi: | InChI=1S/C23H27N7O2S/c1-13(15-6-5-11-30(15)3)31-17-8-10-26-20(27-17)21-28-22(32-29-21)23(2)9-4-7-16-18(23)14(12-24)19(25)33-16/h8,10,13,15H,4-7,9,11,25H2,1-3H3/p+1/t13-,15-,23-/m0/s1 | | Definition date: | 2022-09-06 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | (4~{S})-2-azanyl-4-methyl-4-[3-[4-[(1~{S})-1-[(2~{S})-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile |
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 | | U5S | | Name: | (2~{S})-2-[3-cyclopropyl-2-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid | | Formula: | C25 H27 F O4 | | SMILES: | Cc1ccc(C2CC2)c(c3cc(F)c4OCCCc4c3C)c1[CH](OC5CC5)C(O)=O | | InChi: | InChI=1S/C25H27FO4/c1-13-5-10-18(15-6-7-15)22(21(13)24(25(27)28)30-16-8-9-16)19-12-20(26)23-17(14(19)2)4-3-11-29-23/h5,10,12,15-16,24H,3-4,6-9,11H2,1-2H3,(H,27,28)/t24-/m0/s1 | | Definition date: | 2023-01-26 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | (2~{S})-2-[3-cyclopropyl-2-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid |
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 | | WS0 | | Name: | {(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid | | Formula: | C22 H26 N4 O3 | | SMILES: | O=C(O)CC1CCC(CC1)c1ccc(cc1)C1=Nc2c(ncnc2N)OC1(C)C | | InChi: | InChI=1S/C22H26N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25)/t13-,14- | | Definition date: | 2022-10-17 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | {(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid |
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 | | U60 | | Name: | (2S)-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-cyclopropyloxy-ethanoic acid | | Formula: | C25 H28 O4 | | SMILES: | Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[CH](OC5CC5)C(O)=O | | InChi: | InChI=1S/C25H28O4/c1-14-5-10-20(16-6-7-16)23(22(14)24(25(26)27)29-17-8-9-17)19-11-12-21-18(15(19)2)4-3-13-28-21/h5,10-12,16-17,24H,3-4,6-9,13H2,1-2H3,(H,26,27)/t24-/m0/s1 | | Definition date: | 2023-01-26 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | (2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-cyclopropyloxy-ethanoic acid |
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 | | VU6 | | Name: | (7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile | | Formula: | C24 H27 N7 O S | | SMILES: | C[CH]1CNCCN1c2nccc(n2)c3noc4c3CCC[C]45CCCc6sc(N)c(C#N)c56 | | InChi: | InChI=1S/C24H27N7OS/c1-14-13-27-10-11-31(14)23-28-9-6-17(29-23)20-15-4-2-7-24(21(15)32-30-20)8-3-5-18-19(24)16(12-25)22(26)33-18/h6,9,14,27H,2-5,7-8,10-11,13,26H2,1H3/t14-,24-/m0/s1 | | Definition date: | 2023-04-04 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | (7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile |
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 | | WTT | | Name: | [(1S,4r)-4-{4-[(4S)-2-({[4-(trifluoromethoxy)phenyl]methyl}carbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl}cyclohexyl]acetic acid | | Formula: | C30 H28 F3 N3 O4 | | SMILES: | O=C(O)CC1CCC(CC1)c1ccc(cc1)c1ccc2nc(cn2c1)C(=O)NCc1ccc(OC(F)(F)F)cc1 | | InChi: | InChI=1S/C30H28F3N3O4/c31-30(32,33)40-25-12-3-20(4-13-25)16-34-29(39)26-18-36-17-24(11-14-27(36)35-26)23-9-7-22(8-10-23)21-5-1-19(2-6-21)15-28(37)38/h3-4,7-14,17-19,21H,1-2,5-6,15-16H2,(H,34,39)(H,37,38)/t19-,21- | | Definition date: | 2022-10-18 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | [(1S,4r)-4-{4-[(4S)-2-({[4-(trifluoromethoxy)phenyl]methyl}carbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl}cyclohexyl]acetic acid |
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 | | Y9H | | Name: | (5S)-2-[4-(2-fluoroethyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole | | Formula: | C17 H19 F N4 | | SMILES: | FCCC1CCN(CC1)c1nc2nc3ccccc3n2cc1 | | InChi: | InChI=1S/C17H19FN4/c18-9-5-13-6-10-21(11-7-13)16-8-12-22-15-4-2-1-3-14(15)19-17(22)20-16/h1-4,8,12-13H,5-7,9-11H2 | | Definition date: | 2023-01-18 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | (5S)-2-[4-(2-fluoroethyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole |
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 | | QAO | | Name: | 2-chloro-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]acetamide | | Formula: | C23 H19 Cl2 F6 N3 O2 S | | SMILES: | FS(F)(F)(F)(F)c1ccc(cc1)N(C(=O)C(Cl)Cl)C(c1cccnc1)C(=O)NCCc1cccc(F)c1 | | InChi: | InChI=1S/C23H19Cl2F6N3O2S/c24-21(25)23(36)34(18-6-8-19(9-7-18)37(27,28,29,30)31)20(16-4-2-11-32-14-16)22(35)33-12-10-15-3-1-5-17(26)13-15/h1-9,11,13-14,20-21H,10,12H2,(H,33,35)/t20-/m1/s1 | | Definition date: | 2022-06-03 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | 2,2-dichloro-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]acetamide |
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 | | RBR | | Name: | rocuronium | | Formula: | C32 H53 N2 O4 | | SMILES: | C=CC[N+]1(CCCC1)C1CC2C3CCC4CC(O)C(CC4(C)C3CCC2(C)C1OC(C)=O)N1CCOCC1 | | InChi: | InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1 | | Definition date: | 2022-10-17 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | 17alpha-(acetyloxy)-3alpha-hydroxy-2beta-(morpholin-4-yl)-16alpha-[1-(prop-2-en-1-yl)pyrrolidin-1-ium-1-yl]-5beta,8alpha,14beta-androstane |
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