 | | SWL | | Name: | 2-[butyl(oxidanyl)-$l^{3}-sulfanyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine | | Formula: | C19 H23 N5 O S3 | | SMILES: | Cc1ncc(n1C)c2c4c(nc(c2)c3nccs3)sc(c4N)S(O)CCCC | | InChi: | InChI=1S/C19H23N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10,25,28H,4-5,8,20H2,1-3H3 | | Definition date: | 2020-04-27 | | Last modified: | 2023-02-24 | | Release date: | 2023-03-01 | | Identifier: | 2-[(S)-butyl(hydroxy)-lambda~4~-sulfanyl]-4-(1,2-dimethyl-1H-imidazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine |
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 | | UZC | | Name: | 3,3'-commo-bis(1,2-dicarba-3-ferra-closo-dodecaborane) | | Formula: | C4 B18 Fe | | SMILES: | B12[B+]34[B-]56[B]78[B]39%10[C]%11%12[C]%13%14[B]15([B]67%13[B]89%11%14)[Fe]%15%16([B]24%10%12)[B]%17%18%19[C]%20%21[C]%22%23[B]%20%24%25[B]%17%21%26[B]%24%27%28[B]%22%25%29[B]%27%30%31[B]%18%26%28[B]%15%19%30[B]%16%23%29%31 | | InChi: | InChI=1S/2C2B9.Fe/c1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10 | | Definition date: | 2023-02-16 | | Last modified: | 2023-02-24 | | Release date: | 2023-03-01 |
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 | | TXV | | Name: | ~{N}-[3-[(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-bis(fluoranyl)phenyl]-3-(2-cyanopropan-2-yl)benzamide | | Formula: | C25 H17 Cl F2 N4 O2 | | SMILES: | CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(F)c(c2F)C(=O)c3c[nH]c4ncc(Cl)cc34 | | InChi: | InChI=1S/C25H17ClF2N4O2/c1-25(2,12-29)14-5-3-4-13(8-14)24(34)32-19-7-6-18(27)20(21(19)28)22(33)17-11-31-23-16(17)9-15(26)10-30-23/h3-11H,1-2H3,(H,30,31)(H,32,34) | | Definition date: | 2023-01-18 | | Last modified: | 2023-02-17 | | Release date: | 2023-02-22 | | Identifier: | ~{N}-[3-[(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-bis(fluoranyl)phenyl]-3-(2-cyanopropan-2-yl)benzamide |
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 | | N3L | | Name: | Penicimutamide E | | Formula: | C21 H25 N3 O | | SMILES: | CC1(C)C2CC34CCCN4CC2(NC3=O)Cc2c3ccccc3[NH]c21 | | InChi: | InChI=1S/C21H25N3O/c1-19(2)16-11-21-8-5-9-24(21)12-20(16,23-18(21)25)10-14-13-6-3-4-7-15(13)22-17(14)19/h3-4,6-7,16,22H,5,8-12H2,1-2H3,(H,23,25)/t16-,20-,21+/m1/s1 | | Definition date: | 2022-03-23 | | Last modified: | 2023-02-17 | | Release date: | 2023-02-22 | | Identifier: | (4R,5aS,12aR,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one |
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 | | AQL | | Name: | 8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one | | Formula: | C30 H29 N O6 | | SMILES: | COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OCc5ccncc5)c3C(=O)c2c1CC=C(C)C | | InChi: | InChI=1S/C30H29NO6/c1-17(2)6-7-20-25-23(14-21(32)28(20)34-5)36-24-15-22-19(8-11-30(3,4)37-22)29(26(24)27(25)33)35-16-18-9-12-31-13-10-18/h6,8-15,32H,7,16H2,1-5H3 | | Definition date: | 2022-03-25 | | Last modified: | 2023-02-17 | | Release date: | 2023-02-22 | | Identifier: | 8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one |
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 | | AWI | | Name: | 9-(cyclopropylmethoxy)-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one | | Formula: | C34 H35 N O6 | | SMILES: | COc1c(OCC2CC2)cc3Oc4cc5OC(C)(C)C=Cc5c(OCc6ccncc6)c4C(=O)c3c1CC=C(C)C | | InChi: | InChI=1S/C34H35NO6/c1-20(2)6-9-24-29-26(17-28(32(24)37-5)38-18-21-7-8-21)40-27-16-25-23(10-13-34(3,4)41-25)33(30(27)31(29)36)39-19-22-11-14-35-15-12-22/h6,10-17,21H,7-9,18-19H2,1-5H3 | | Definition date: | 2022-03-25 | | Last modified: | 2023-02-17 | | Release date: | 2023-02-22 | | Identifier: | 9-(cyclopropylmethoxy)-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one |
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 | | I6U | | Name: | (11~{b}~{R})-4-oxidanylidene-~{N}-(4-sulfamoylphenyl)-3,6,7,11~{b}-tetrahydro-1~{H}-pyrazino[2,1-a]isoquinoline-2-carboxamide | | Formula: | C19 H20 N4 O4 S | | SMILES: | N[S](=O)(=O)c1ccc(NC(=O)N2C[CH]3N(CCc4ccccc34)C(=O)C2)cc1 | | InChi: | InChI=1S/C19H20N4O4S/c20-28(26,27)15-7-5-14(6-8-15)21-19(25)22-11-17-16-4-2-1-3-13(16)9-10-23(17)18(24)12-22/h1-8,17H,9-12H2,(H,21,25)(H2,20,26,27)/t17-/m0/s1 | | Definition date: | 2022-02-15 | | Last modified: | 2023-02-17 | | Release date: | 2023-02-22 | | Identifier: | (11~{b}~{R})-4-oxidanylidene-~{N}-(4-sulfamoylphenyl)-3,6,7,11~{b}-tetrahydro-1~{H}-pyrazino[2,1-a]isoquinoline-2-carboxamide |
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 | | KL9 | | Name: | 7-amino-N-(2-{4-[(1R,3s,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenyl}ethyl)-3-methylthieno[2,3-b]pyrazine-6-carboxamide | | Formula: | C23 H27 N5 O S | | SMILES: | Cc1nc2sc(c(N)c2nc1)C(=O)NCCc1ccc(cc1)C1CC2CCC(N2)C1 | | InChi: | InChI=1S/C23H27N5OS/c1-13-12-26-20-19(24)21(30-23(20)27-13)22(29)25-9-8-14-2-4-15(5-3-14)16-10-17-6-7-18(11-16)28-17/h2-5,12,16-18,28H,6-11,24H2,1H3,(H,25,29)/t16-,17-,18+ | | Definition date: | 2022-02-04 | | Last modified: | 2023-02-10 | | Release date: | 2023-02-15 | | Identifier: | 7-amino-N-(2-{4-[(1R,3s,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenyl}ethyl)-3-methylthieno[2,3-b]pyrazine-6-carboxamide |
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 | | X7H | | Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[4-(2-chloroacetamido)benzene-1-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate | | Formula: | C29 H38 Cl N3 O8 S | | SMILES: | ClCC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12 | | InChi: | InChI=1S/C29H38ClN3O8S/c1-19(2)16-33(42(37,38)22-10-8-21(9-11-22)31-27(35)15-30)17-25(34)24(14-20-6-4-3-5-7-20)32-29(36)41-26-18-40-28-23(26)12-13-39-28/h3-11,19,23-26,28,34H,12-18H2,1-2H3,(H,31,35)(H,32,36)/t23-,24-,25+,26-,28+/m0/s1 | | Definition date: | 2022-11-03 | | Last modified: | 2023-02-10 | | Release date: | 2023-02-15 | | Identifier: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[4-(2-chloroacetamido)benzene-1-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate |
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 | | KP9 | | Name: | Bilin 618 (single linked) | | Formula: | C33 H36 N4 O6 | | SMILES: | O=C(O)CCc1c(C)c(/C=C2NC(=O)C(C)=C2CC)[NH]c1/C=C1N=C(CC2NC(=O)C(C=C)=C2C)C(C)=C1/C=C/C(=O)O | | InChi: | InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8-9,11,14-15,26,35H,2,7,10,12-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b11-9+,27-14-,28-15-/t26-/m1/s1 | | Synonyms: | (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE | | Definition date: | 2022-02-09 | | Last modified: | 2023-02-10 | | Release date: | 2023-02-15 | | Identifier: | (2E)-3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-2H-pyrrol-3-yl]prop-2-enoic acid |
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 | | 2I4 | | Name: | 3alpha-[(3-carboxy-3-methylbutanoyl)oxy]-8alpha,9beta,10alpha,13alpha,17alpha,19beta-lup-20(29)-en-28-oic acid | | Formula: | C36 H56 O6 | | SMILES: | O=C(O)C(C)(C)CC(=O)OC1CCC2(C)C3CCC4C5C(CCC5(CCC4(C)C3(C)CCC2C1(C)C)C(=O)O)C(=C)C | | InChi: | InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1 | | Synonyms: | Bevirimat | | Definition date: | 2021-06-28 | | Last modified: | 2023-02-10 | | Release date: | 2023-02-15 | | Identifier: | 3alpha-[(3-carboxy-3-methylbutanoyl)oxy]-8alpha,9beta,10alpha,13alpha,17alpha,19beta-lup-20(29)-en-28-oic acid |
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 | | NQF | | Name: | (2E)-3-[(7R)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide | | Formula: | C23 H24 N4 O3 | | SMILES: | NC1CCc2cc(cnc2NC1=O)/C=C/C(=O)N(C)Cc1oc2ccccc2c1C | | InChi: | InChI=1S/C23H24N4O3/c1-14-17-5-3-4-6-19(17)30-20(14)13-27(2)21(28)10-7-15-11-16-8-9-18(24)23(29)26-22(16)25-12-15/h3-7,10-12,18H,8-9,13,24H2,1-2H3,(H,25,26,29)/b10-7+/t18-/m1/s1 | | Definition date: | 2022-04-07 | | Last modified: | 2023-02-10 | | Release date: | 2023-02-15 | | Identifier: | (2E)-3-[(7R)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide |
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 | | HFF | | Name: | 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide | | Formula: | C21 H24 N4 O3 S2 | | SMILES: | N[S](=O)(=O)c1ccc(CCNC(=S)N2C[CH]3N(CCc4ccccc34)C(=O)C2)cc1 | | InChi: | InChI=1S/C21H24N4O3S2/c22-30(27,28)17-7-5-15(6-8-17)9-11-23-21(29)24-13-19-18-4-2-1-3-16(18)10-12-25(19)20(26)14-24/h1-8,19H,9-14H2,(H,23,29)(H2,22,27,28)/t19-/m0/s1 | | Synonyms: | (11b-R)-4-oxidanylidene-N-[2-(4-sulfamoylphenyl)ethyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide | | Definition date: | 2022-02-07 | | Last modified: | 2023-02-10 | | Release date: | 2023-02-15 | | Identifier: | (11~{b}~{R})-4-oxidanylidene-~{N}-[2-(4-sulfamoylphenyl)ethyl]-3,6,7,11~{b}-tetrahydro-1~{H}-pyrazino[2,1-a]isoquinoline-2-carbothioamide |
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 | | HIL | | Name: | 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide | | Formula: | C21 H24 N4 O4 S | | SMILES: | N[S](=O)(=O)c1ccc(CCNC(=O)N2C[CH]3N(CCc4ccccc34)C(=O)C2)cc1 | | InChi: | InChI=1S/C21H24N4O4S/c22-30(28,29)17-7-5-15(6-8-17)9-11-23-21(27)24-13-19-18-4-2-1-3-16(18)10-12-25(19)20(26)14-24/h1-8,19H,9-14H2,(H,23,27)(H2,22,28,29)/t19-/m0/s1 | | Synonyms: | (11b-R)-4-oxidanylidene-N-[2-(4-sulfamoylphenyl)ethyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide | | Definition date: | 2022-02-07 | | Last modified: | 2023-02-10 | | Release date: | 2023-02-15 | | Identifier: | (11~{b}~{R})-4-oxidanylidene-~{N}-[2-(4-sulfamoylphenyl)ethyl]-3,6,7,11~{b}-tetrahydro-1~{H}-pyrazino[2,1-a]isoquinoline-2-carboxamide |
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 | | X7B | | Name: | [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-4-[[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate | | Formula: | C28 H36 B N2 O11 S | | SMILES: | CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5c(c4)C(=O)O[B-]5(O)O | | InChi: | InChI=1S/C28H36BN2O11S/c1-17(2)14-31(43(37,38)19-8-9-22-21(13-19)26(33)42-29(22,35)36)15-24(32)23(12-18-6-4-3-5-7-18)30-28(34)41-25-16-40-27-20(25)10-11-39-27/h3-9,13,17,20,23-25,27,32,35-36H,10-12,14-16H2,1-2H3,(H,30,34)/q-1/t20-,23-,24+,25-,27+/m0/s1 | | Definition date: | 2022-11-03 | | Last modified: | 2023-02-03 | | Release date: | 2023-02-08 | | Identifier: | [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-4-[[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate |
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 | | R7E | | Name: | 5-[3-(aminomethyl)phenyl]-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]furan-2-carboxamide | | Formula: | C18 H22 N2 O6 | | SMILES: | C[CH]1O[CH](NC(=O)c2oc(cc2)c3cccc(CN)c3)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C18H22N2O6/c1-9-14(21)15(22)16(23)18(25-9)20-17(24)13-6-5-12(26-13)11-4-2-3-10(7-11)8-19/h2-7,9,14-16,18,21-23H,8,19H2,1H3,(H,20,24)/t9-,14+,15+,16-,18-/m0/s1 | | Synonyms: | (5-(3'-aminomethyl)phenyl)furan-2-carboxamido-b-L-fucopyranose | | Definition date: | 2022-11-23 | | Last modified: | 2023-02-03 | | Release date: | 2023-02-08 | | Identifier: | 5-[3-(aminomethyl)phenyl]-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]furan-2-carboxamide |
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 | | 9LC | | Name: | (4S,4aS,6aR,8R,9R,11E,12aR,14aS,17E,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-11,12a,13,18a-tetramethyl-2,3,4,4a,6a,7,8,9,10,12a,13,14,18a,18b-tetradecahydro-14a,17-(metheno)cyclobuta[b]naphtho[2,1-j][1]azacyclotetradecine-16,18(1H,15H)-dione | | Formula: | C30 H43 N O5 | | SMILES: | CC[CH]1CC(=C[C]2(C)[CH](C)C[C]23NC(=O)C(=C3O)C(=O)[C]4(C)[CH](C[CH]1O)C=C[CH]5[CH](O)CCC[CH]45)C | | InChi: | InChI=1S/C30H43NO5/c1-6-18-12-16(2)14-28(4)17(3)15-30(28)26(35)24(27(36)31-30)25(34)29(5)19(13-23(18)33)10-11-20-21(29)8-7-9-22(20)32/h10-11,14,17-23,32-33,35H,6-9,12-13,15H2,1-5H3,(H,31,36)/b16-14+/t17-,18-,19+,20+,21-,22+,23-,28+,29-,30-/m1/s1 | | Definition date: | 2022-03-11 | | Last modified: | 2023-02-03 | | Release date: | 2023-02-08 |
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 | | A3I | | Name: | (4S,4aS,6aR,8R,9R,10aS,13S,14aS,18aR,18bR,E)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,6a,7,8,9,10,10a,13,14,18a,18b-tetradecahydro-14a,17-(metheno)benzo[b]naphtho[2,1-h][1]azacyclododecine-16,18(1H,15H)-dione | | Formula: | C30 H43 N O5 | | SMILES: | CC[CH]1C[C]2(C)C=C(C)[CH](C)C[C]23NC(=O)C(=C3O)C(=O)[C]4(C)[CH](C[CH]1O)C=C[CH]5[CH](O)CCC[CH]45 | | InChi: | InChI=1S/C30H43NO5/c1-6-18-15-28(4)13-16(2)17(3)14-30(28)26(35)24(27(36)31-30)25(34)29(5)19(12-23(18)33)10-11-20-21(29)8-7-9-22(20)32/h10-11,13,17-23,32-33,35H,6-9,12,14-15H2,1-5H3,(H,31,36)/t17-,18+,19-,20-,21+,22-,23+,28+,29+,30+/m0/s1 | | Definition date: | 2022-03-15 | | Last modified: | 2023-02-03 | | Release date: | 2023-02-08 |
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 | | I6D | | Name: | 7-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole | | Formula: | C9 H7 N3 S | | SMILES: | Cc1ccc2sc3nncn3c2c1 | | InChi: | InChI=1S/C9H7N3S/c1-6-2-3-8-7(4-6)12-5-10-11-9(12)13-8/h2-5H,1H3 | | Definition date: | 2022-02-12 | | Last modified: | 2023-02-03 | | Release date: | 2023-02-08 | | Identifier: | 7-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole |
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 | | S96 | | Name: | (7P)-3-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-7-(thiophen-2-yl)-3H-imidazo[4,5-b]pyridine | | Formula: | C15 H18 N3 O13 P3 S | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1O)n1cnc2c(ccnc21)c1cccs1 | | InChi: | InChI=1S/C15H18N3O13P3S/c19-12-9(6-28-33(24,25)31-34(26,27)30-32(21,22)23)29-15(13(12)20)18-7-17-11-8(3-4-16-14(11)18)10-2-1-5-35-10/h1-5,7,9,12-13,15,19-20H,6H2,(H,24,25)(H,26,27)(H2,21,22,23)/t9-,12-,13-,15-/m1/s1 | | Definition date: | 2022-06-27 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | (7P)-3-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-7-(thiophen-2-yl)-3H-imidazo[4,5-b]pyridine |
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 | | XRL | | Name: | 4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzonitrile | | Formula: | C25 H21 N7 O | | SMILES: | N#Cc1ccc(cc1)Nc1nc2c(NC(=O)CCN2c2c(C)cc(C=CC#N)cc2C)cn1 | | InChi: | InChI=1S/C25H21N7O/c1-16-12-19(4-3-10-26)13-17(2)23(16)32-11-9-22(33)30-21-15-28-25(31-24(21)32)29-20-7-5-18(14-27)6-8-20/h3-8,12-13,15H,9,11H2,1-2H3,(H,30,33)(H,28,29,31)/b4-3+ | | Definition date: | 2022-12-06 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | 4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzonitrile |
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 | | GZI | | Name: | (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid | | Formula: | C27 H34 F2 N4 O3 | | SMILES: | C[CH]1Cc2c([nH]c3ccccc23)[CH](N1C[CH](C)C(O)=O)c4c(C)c(OCCNCCCF)ncc4F | | InChi: | InChI=1S/C27H34F2N4O3/c1-16(27(34)35)15-33-17(2)13-20-19-7-4-5-8-22(19)32-24(20)25(33)23-18(3)26(31-14-21(23)29)36-12-11-30-10-6-9-28/h4-5,7-8,14,16-17,25,30,32H,6,9-13,15H2,1-3H3,(H,34,35)/t16-,17-,25-/m1/s1 | | Definition date: | 2022-02-04 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid |
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 | | H09 | | Name: | 2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol | | Formula: | C27 H33 F4 N3 O2 | | SMILES: | C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(F)(F)CO)c4c(C)c(OCCNCCCF)ccc4F | | InChi: | InChI=1S/C27H33F4N3O2/c1-17-14-20-19-6-3-4-7-22(19)33-25(20)26(34(17)15-27(30,31)16-35)24-18(2)23(9-8-21(24)29)36-13-12-32-11-5-10-28/h3-4,6-9,17,26,32-33,35H,5,10-16H2,1-2H3/t17-,26-/m1/s1 | | Definition date: | 2022-02-04 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | 2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol |
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 | | IL7 | | Name: | 4-(7-azanyl-5,5-dimethyl-3-methylimino-benzo[b][1]benzosilin-10-yl)-N-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-3-methyl-benzamide | | Formula: | C34 H44 Cl N3 O3 Si | | SMILES: | CN=C1C=CC2=C(c3ccc(cc3C)C(=O)NCCOCCOCCCCCCCl)c4ccc(N)cc4[Si](C)(C)C2=C1 | | InChi: | InChI=1S/C34H44ClN3O3Si/c1-24-21-25(34(39)38-16-18-41-20-19-40-17-8-6-5-7-15-35)9-12-28(24)33-29-13-10-26(36)22-31(29)42(3,4)32-23-27(37-2)11-14-30(32)33/h9-14,21-23H,5-8,15-20,36H2,1-4H3,(H,38,39)/b37-27+ | | Synonyms: | HaloTag with Me-TRaQ-G ligand | | Definition date: | 2022-03-31 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | 4-(7-azanyl-5,5-dimethyl-3-methylimino-benzo[b][1]benzosilin-10-yl)-~{N}-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-3-methyl-benzamide |
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 | | ILJ | | Name: | (E)-[7-azanyl-10-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium | | Formula: | C34 H43 Cl N3 O5 Si | | SMILES: | C[NH+]=C1C=CC2=C(c3cc(ccc3C(O)=O)C(=O)NCCOCCOCCCCCCCl)c4ccc(N)cc4[Si](C)(C)C2=C1 | | InChi: | InChI=1S/C34H42ClN3O5Si/c1-37-25-10-13-28-31(22-25)44(2,3)30-21-24(36)9-12-27(30)32(28)29-20-23(8-11-26(29)34(40)41)33(39)38-15-17-43-19-18-42-16-7-5-4-6-14-35/h8-13,20-22H,4-7,14-19,36H2,1-3H3,(H,38,39)(H,40,41)/p+1/b37-25+ | | Synonyms: | HaloTag with TRaQ-G-ctrl ligand | | Definition date: | 2022-03-31 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | (~{E})-[7-azanyl-10-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium |
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