 | | 84H | | Name: | (5S)-5-[([1,1'-biphenyl]-4-yl)methyl]-4-methoxy-1,5-dihydro-2H-pyrrol-2-one | | Formula: | C18 H17 N O2 | | SMILES: | O=C1C=C(OC)C(Cc2ccc(cc2)c2ccccc2)N1 | | InChi: | InChI=1S/C18H17NO2/c1-21-17-12-18(20)19-16(17)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3,(H,19,20)/t16-/m0/s1 | | Definition date: | 2021-09-03 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | (5S)-5-[([1,1'-biphenyl]-4-yl)methyl]-4-methoxy-1,5-dihydro-2H-pyrrol-2-one |
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 | | 84N | | Name: | (5S)-5-[(1H-indol-3-yl)methyl]-4-methoxy-1,5-dihydro-2H-pyrrol-2-one | | Formula: | C14 H14 N2 O2 | | SMILES: | O=C1C=C(OC)C(Cc2c[NH]c3ccccc23)N1 | | InChi: | InChI=1S/C14H14N2O2/c1-18-13-7-14(17)16-12(13)6-9-8-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15H,6H2,1H3,(H,16,17)/t12-/m0/s1 | | Definition date: | 2021-09-03 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | (5S)-5-[(1H-indol-3-yl)methyl]-4-methoxy-1,5-dihydro-2H-pyrrol-2-one |
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 | | 9ID | | Name: | 6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide | | Formula: | C22 H23 N7 O2 | | SMILES: | Cn1cc(Nc2ncc(nc2C(N)=O)C2=CCCC(NC(=O)c3ccccc3)C2)cn1 | | InChi: | InChI=1S/C22H23N7O2/c1-29-13-17(11-25-29)26-21-19(20(23)30)28-18(12-24-21)15-8-5-9-16(10-15)27-22(31)14-6-3-2-4-7-14/h2-4,6-8,11-13,16H,5,9-10H2,1H3,(H2,23,30)(H,24,26)(H,27,31)/t16-/m1/s1 | | Definition date: | 2021-10-15 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide |
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 | | 9OZ | | Name: | N-[(2-methoxypyridin-4-yl)methyl]-2-[(1R)-1-(naphthalen-1-yl)ethyl]-2-azaspiro[3.3]heptane-6-carboxamide | | Formula: | C26 H29 N3 O2 | | SMILES: | CC(c1cccc2ccccc21)N1CC2(CC(C2)C(=O)NCc2ccnc(OC)c2)C1 | | InChi: | InChI=1S/C26H29N3O2/c1-18(22-9-5-7-20-6-3-4-8-23(20)22)29-16-26(17-29)13-21(14-26)25(30)28-15-19-10-11-27-24(12-19)31-2/h3-12,18,21H,13-17H2,1-2H3,(H,28,30)/t18-/m1/s1 | | Definition date: | 2021-10-22 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | N-[(2-methoxypyridin-4-yl)methyl]-2-[(1R)-1-(naphthalen-1-yl)ethyl]-2-azaspiro[3.3]heptane-6-carboxamide |
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 | | 7U8 | | Name: | methyl 4-[5,6-bis(chloranyl)-1H-indol-3-yl]-3-(5-chloranyl-1H-indol-3-yl)-1H-pyrrole-2-carboxylate | | Formula: | C22 H14 Cl3 N3 O2 | | SMILES: | COC(=O)c1[nH]cc(c2c[nH]c3cc(Cl)c(Cl)cc23)c1c4c[nH]c5ccc(Cl)cc45 | | InChi: | InChI=1S/C22H14Cl3N3O2/c1-30-22(29)21-20(14-8-26-18-3-2-10(23)4-11(14)18)15(9-28-21)13-7-27-19-6-17(25)16(24)5-12(13)19/h2-9,26-28H,1H3 | | Synonyms: | Lynamicin B | | Definition date: | 2021-10-26 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | methyl 4-[5,6-bis(chloranyl)-1~{H}-indol-3-yl]-3-(5-chloranyl-1~{H}-indol-3-yl)-1~{H}-pyrrole-2-carboxylate |
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 | | 7US | | Name: | (3aM,9S,10bP,14S,15R,16S,17R,18R,19R,20S,21S,25R)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-5,10,26-trioxo-3,5,9,10-tetrahydrospiro[9,4-(epoxypentadecanoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl acetate | | Formula: | C48 H67 N7 O13 | | SMILES: | [O-][N+](=O)c1cnc(C)n1CCN1CCC2(CC1)NC=1C(=N2)c2c3C(=O)C4(C)Oc3c(C)c(O)c2C(=O)C=1NC(=O)C(C)CCCC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)CCO4 | | InChi: | InChI=1S/C48H67N7O13/c1-23-12-11-13-24(2)46(62)50-38-37-36(51-48(52-37)15-17-53(18-16-48)19-20-54-29(7)49-22-32(54)55(63)64)33-34(42(38)60)41(59)28(6)44-35(33)45(61)47(9,68-44)66-21-14-31(65-10)25(3)43(67-30(8)56)27(5)40(58)26(4)39(23)57/h22-27,31,39-40,43,52,57-59H,11-21H2,1-10H3,(H,50,62)/t23-,24+,25+,26+,27+,31-,39-,40+,43+,47-/m0/s1 | | Definition date: | 2021-08-20 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | (3aM,9S,10bP,14S,15R,16S,17R,18R,19R,20S,21S,25R)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-5,10,26-trioxo-3,5,9,10-tetrahydrospiro[9,4-(epoxypentadecanoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl acetate |
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 | | NB2 | | Name: | (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide | | Formula: | C33 H56 N6 O6 S | | SMILES: | CC1(C)C2C(C(=O)NC(C=N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C | | InChi: | InChI=1S/C33H56N6O6S/c1-30(2,3)25(37-29(43)38-33(13-10-9-11-14-33)19-46(44,45)31(4,5)6)28(42)39-18-22-23(32(22,7)8)24(39)27(41)36-21(17-34)16-20-12-15-35-26(20)40/h17,20-25,34H,9-16,18-19H2,1-8H3,(H,35,40)(H,36,41)(H2,37,38,43)/b34-17-/t20-,21-,22-,23-,24-,25+/m0/s1 | | Definition date: | 2022-01-10 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
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 | | 0V9 | | Name: | (19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec-9-enoate | | Formula: | C37 H72 N O8 P | | SMILES: | O=C(OCC(OC(=O)CCCCCCCC=C/CCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCCC | | InChi: | InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34,38H2,1-2H3,(H,41,42)/b16-14-/t35-/m1/s1 | | Definition date: | 2012-07-05 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | (19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec-9-enoate |
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 | | A87 | | Name: | 3-[2-[butyl(2-cycloheptylethyl)amino]ethyl]-1~{H}-indol-6-ol | | Formula: | C23 H36 N2 O | | SMILES: | CCCCN(CCC1CCCCCC1)CCc2c[nH]c3cc(O)ccc23 | | InChi: | InChI=1S/C23H36N2O/c1-2-3-14-25(15-12-19-8-6-4-5-7-9-19)16-13-20-18-24-23-17-21(26)10-11-22(20)23/h10-11,17-19,24,26H,2-9,12-16H2,1H3 | | Definition date: | 2021-01-25 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 3-[2-[butyl(2-cycloheptylethyl)amino]ethyl]-1~{H}-indol-6-ol |
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 | | B5J | | Name: | methyltriphenylphosphonium | | Formula: | C19 H18 P | | SMILES: | C[P+](c1ccccc1)(c1ccccc1)c1ccccc1 | | InChi: | InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 | | Definition date: | 2021-11-12 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | methyl(triphenyl)phosphanium |
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 | | 6JI | | Name: | 5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one | | Formula: | C24 H32 O4 | | SMILES: | C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH](C[CH]5O[C]345)C6=COC(=O)C=C6 | | InChi: | InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1 | | Synonyms: | Resibufogenin | | Definition date: | 2022-02-15 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 |
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 | | CN9 | | Name: | 1-methyl-9H-pyrido[3,4-b]indole | | Formula: | C12 H10 N2 | | SMILES: | Cc1nccc2c3ccccc3[NH]c21 | | InChi: | InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 | | Synonyms: | harmane | | Definition date: | 2021-11-22 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 1-methyl-9H-pyrido[3,4-b]indole |
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 | | 39I | | Name: | ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine | | Formula: | C19 H18 N6 S | | SMILES: | C1CC1c2cc([nH]n2)Nc3nc(NCc4ccccc4)nc5ccsc35 | | InChi: | InChI=1S/C19H18N6S/c1-2-4-12(5-3-1)11-20-19-21-14-8-9-26-17(14)18(23-19)22-16-10-15(24-25-16)13-6-7-13/h1-5,8-10,13H,6-7,11H2,(H3,20,21,22,23,24,25) | | Definition date: | 2021-06-24 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine |
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 | | 8QI | | Name: | ({(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2S)-2-hydroxy-2-phosphonoethoxy]propoxy}methyl)phosphonic acid | | Formula: | C11 H19 N5 O10 P2 | | SMILES: | O=P(O)(O)COCC(OCC(O)P(=O)(O)O)Cn1cnc2c1N=C(N)NC2=O | | InChi: | InChI=1S/C11H19N5O10P2/c12-11-14-9-8(10(18)15-11)13-4-16(9)1-6(2-25-5-27(19,20)21)26-3-7(17)28(22,23)24/h4,6-7,17H,1-3,5H2,(H2,19,20,21)(H2,22,23,24)(H3,12,14,15,18)/t6-,7-/m0/s1 | | Definition date: | 2021-09-24 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | ({(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2S)-2-hydroxy-2-phosphonoethoxy]propoxy}methyl)phosphonic acid |
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 | | 8CK | | Name: | N-(4-fluorophenyl)-4,5-dimethyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine | | Formula: | C22 H23 F N4 | | SMILES: | C[CH]1N(CCc2ccccc12)c3nc(Nc4ccc(F)cc4)nc(C)c3C | | InChi: | InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)/t16-/m1/s1 | | Synonyms: | R-revaprazan | | Definition date: | 2021-12-03 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | ~{N}-(4-fluorophenyl)-4,5-dimethyl-6-[(1~{R})-1-methyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]pyrimidin-2-amine |
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 | | TN8 | | Name: | ~{N}'-(4-iodophenyl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]carbamimidoselenoic acid | | Formula: | C15 H16 I N3 O2 S Se | | SMILES: | N[S](=O)(=O)c1ccc(CCNC([SeH])=Nc2ccc(I)cc2)cc1 | | InChi: | InChI=1S/C15H16IN3O2SSe/c16-12-3-5-13(6-4-12)19-15(23)18-10-9-11-1-7-14(8-2-11)22(17,20)21/h1-8H,9-10H2,(H2,17,20,21)(H2,18,19,23) | | Definition date: | 2021-01-12 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | ~{N}'-(4-iodophenyl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]carbamimidoselenoic acid |
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 | | TQH | | Name: | ~{N}-[(5-methylfuran-2-yl)methyl]-5-thiophen-2-yl-4~{H}-1,2,4-triazol-3-amine | | Formula: | C12 H12 N4 O S | | SMILES: | Cc1oc(CNc2[nH]c(nn2)c3sccc3)cc1 | | InChi: | InChI=1S/C12H12N4OS/c1-8-4-5-9(17-8)7-13-12-14-11(15-16-12)10-3-2-6-18-10/h2-6H,7H2,1H3,(H2,13,14,15,16) | | Definition date: | 2021-01-12 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | ~{N}-[(5-methylfuran-2-yl)methyl]-5-thiophen-2-yl-4~{H}-1,2,4-triazol-3-amine |
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 | | E00 | | Name: | benzyltrimethylammonium | | Formula: | C10 H16 N | | SMILES: | C[N+](C)(C)Cc1ccccc1 | | InChi: | InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 | | Definition date: | 2021-12-01 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | N,N,N-trimethyl(phenyl)methanaminium |
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 | | F2D | | Name: | 3-methyl-2-[(2E)-non-2-en-1-yl]quinolin-4(1H)-one | | Formula: | C19 H25 N O | | SMILES: | O=C1c2ccccc2NC(CC=CCCCCCC)=C1C | | InChi: | InChI=1S/C19H25NO/c1-3-4-5-6-7-8-9-13-17-15(2)19(21)16-12-10-11-14-18(16)20-17/h8-12,14H,3-7,13H2,1-2H3,(H,20,21)/b9-8+ | | Definition date: | 2021-12-14 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 3-methyl-2-[(2E)-non-2-en-1-yl]quinolin-4(1H)-one |
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 | | G1S | | Name: | diethyl {[3-(3-{[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy}-5-[(propan-2-yl)oxy]benzamido)-1H-pyrazol-1-yl]methyl}phosphonate | | Formula: | C26 H33 N6 O7 P | | SMILES: | O=C(N1CCC1)c1ncc(nc1)Oc1cc(cc(OC(C)C)c1)C(=O)Nc1ccn(CP(=O)(OCC)OCC)n1 | | InChi: | InChI=1S/C26H33N6O7P/c1-5-36-40(35,37-6-2)17-32-11-8-23(30-32)29-25(33)19-12-20(38-18(3)4)14-21(13-19)39-24-16-27-22(15-28-24)26(34)31-9-7-10-31/h8,11-16,18H,5-7,9-10,17H2,1-4H3,(H,29,30,33) | | Definition date: | 2021-12-15 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | diethyl {[3-(3-{[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy}-5-[(propan-2-yl)oxy]benzamido)-1H-pyrazol-1-yl]methyl}phosphonate |
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 | | G2T | | Name: | diethyl {[2-(3-[4-(methanesulfonyl)phenoxy]-5-{[(2S)-1-methoxypropan-2-yl]oxy}benzamido)-1,3-thiazol-4-yl]methyl}phosphonate | | Formula: | C26 H33 N2 O9 P S2 | | SMILES: | O=C(Nc1nc(CP(=O)(OCC)OCC)cs1)c1cc(Oc2ccc(cc2)S(C)(=O)=O)cc(OC(C)COC)c1 | | InChi: | InChI=1S/C26H33N2O9PS2/c1-6-34-38(30,35-7-2)16-20-17-39-26(27-20)28-25(29)19-12-22(36-18(3)15-33-4)14-23(13-19)37-21-8-10-24(11-9-21)40(5,31)32/h8-14,17-18H,6-7,15-16H2,1-5H3,(H,27,28,29)/t18-/m0/s1 | | Definition date: | 2021-12-15 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | diethyl {[2-(3-[4-(methanesulfonyl)phenoxy]-5-{[(2S)-1-methoxypropan-2-yl]oxy}benzamido)-1,3-thiazol-4-yl]methyl}phosphonate |
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 | | G77 | | Name: | (1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate | | Formula: | C33 H40 F2 N4 O7 S2 | | SMILES: | Fc1cc(cc(F)c1)CC(NC(=O)OC1CC2CC3C(O2)OCC31)C(O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 | | InChi: | InChI=1S/C33H40F2N4O7S2/c1-17(2)14-39(48(42,43)23-5-6-26-30(13-23)47-32(37-26)36-21-3-4-21)15-28(40)27(9-18-7-19(34)10-20(35)8-18)38-33(41)46-29-12-22-11-24-25(29)16-44-31(24)45-22/h5-8,10,13,17,21-22,24-25,27-29,31,40H,3-4,9,11-12,14-16H2,1-2H3,(H,36,37)(H,38,41)/t22-,24+,25+,27+,28-,29-,31+/m1/s1 | | Definition date: | 2022-01-24 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | (1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate |
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 | | G8R | | Name: | (1R,3aS,4S,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate | | Formula: | C33 H42 N4 O7 S2 | | SMILES: | O=C(OC1CC2CC3C(O2)OCC31)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 | | InChi: | InChI=1S/C33H42N4O7S2/c1-19(2)16-37(46(40,41)23-10-11-26-30(15-23)45-32(35-26)34-21-8-9-21)17-28(38)27(12-20-6-4-3-5-7-20)36-33(39)44-29-14-22-13-24-25(29)18-42-31(24)43-22/h3-7,10-11,15,19,21-22,24-25,27-29,31,38H,8-9,12-14,16-18H2,1-2H3,(H,34,35)(H,36,39)/t22-,24+,25+,27-,28+,29-,31+/m0/s1 | | Definition date: | 2022-01-24 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | (1R,3aS,4S,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate |
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 | | I1W | | Name: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide | | Formula: | C33 H48 N6 O5 S | | SMILES: | CC(C)(C)N([2H])C(=O)N([2H])C(C(=O)N1CC2C(C1C(=O)N([2H])C(CC1CCN([2H])C1=O)C(O)c1nc3ccccc3s1)C2(C)C)C(C)(C)C | | InChi: | InChI=1S/C33H48N6O5S/c1-31(2,3)25(37-30(44)38-32(4,5)6)29(43)39-16-18-22(33(18,7)8)23(39)27(42)35-20(15-17-13-14-34-26(17)41)24(40)28-36-19-11-9-10-12-21(19)45-28/h9-12,17-18,20,22-25,40H,13-16H2,1-8H3,(H,34,41)(H,35,42)(H2,37,38,44)/t17-,18-,20-,22-,23-,24-,25+/m0/s1/i/hD4 | | Definition date: | 2022-01-06 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide |
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 | | I1Z | | Name: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | | Formula: | C26 H44 N6 O4 | | SMILES: | CC1(C)C2C(C(=O)NC(C=N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C | | InChi: | InChI=1S/C26H44N6O4/c1-24(2,3)19(30-23(36)31-25(4,5)6)22(35)32-13-16-17(26(16,7)8)18(32)21(34)29-15(12-27)11-14-9-10-28-20(14)33/h12,14-19,27H,9-11,13H2,1-8H3,(H,28,33)(H,29,34)(H2,30,31,36)/b27-12-/t14-,15-,16-,17-,18-,19+/m0/s1 | | Definition date: | 2022-01-06 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
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