 | | BWE | | Name: | (2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide | | Formula: | C24 H22 F N3 O5 S2 | | SMILES: | CC[S](=O)(=O)c1ccc(cc1)[CH](NC(C)=O)C(=O)Nc2scc(c2)c3cc(cc(F)c3OC)C#N | | InChi: | InChI=1S/C24H22FN3O5S2/c1-4-35(31,32)18-7-5-16(6-8-18)22(27-14(2)29)24(30)28-21-11-17(13-34-21)19-9-15(12-26)10-20(25)23(19)33-3/h5-11,13,22H,4H2,1-3H3,(H,27,29)(H,28,30)/t22-/m1/s1 | | Definition date: | 2017-10-23 | | Last modified: | 2018-08-17 | | Release date: | 2018-08-22 | | Identifier: | (2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide |
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 | | E31 | | Name: | 2-(4-{[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide | | Formula: | C21 H20 Cl N3 O | | SMILES: | CCc2nc(nc(Cc1ccc(CC(=O)N)cc1)c2)c3cc(Cl)ccc3 | | InChi: | InChI=1S/C21H20ClN3O/c1-2-18-13-19(10-14-6-8-15(9-7-14)11-20(23)26)25-21(24-18)16-4-3-5-17(22)12-16/h3-9,12-13H,2,10-11H2,1H3,(H2,23,26) | | Definition date: | 2017-11-29 | | Last modified: | 2018-08-17 | | Release date: | 2018-08-22 | | Identifier: | 2-(4-{[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide |
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 | | E4V | | Name: | 4-(5-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine | | Formula: | C11 H10 N6 | | SMILES: | n1ccc2c1nc(cc2c3cnc(cn3)N)N | | InChi: | InChI=1S/C11H10N6/c12-9-3-7(6-1-2-14-11(6)17-9)8-4-16-10(13)5-15-8/h1-5H,(H2,13,16)(H3,12,14,17) | | Definition date: | 2017-12-04 | | Last modified: | 2018-08-17 | | Release date: | 2018-08-22 | | Identifier: | 4-(5-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine |
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 | | EGZ | | Name: | (3~{R},5~{R},6~{S},7~{S},8~{R},13~{S})-5-(hydroxymethyl)-7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-11-oxidanylidene-2,4-dioxa-9-thia-12-azatricyclo[8.4.0.0^{3,8}]tetradec-1(10)-ene-13-carboxylic acid | | Formula: | C18 H25 N O13 S | | SMILES: | OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH]3OC4=C(S[CH]23)C(=O)N[CH](C4)C(O)=O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C18H25NO13S/c20-2-6-8(22)10(24)11(25)17(30-6)32-12-9(23)7(3-21)31-18-14(12)33-13-5(29-18)1-4(16(27)28)19-15(13)26/h4,6-12,14,17-18,20-25H,1-3H2,(H,19,26)(H,27,28)/t4-,6+,7+,8-,9-,10-,11+,12-,14+,17-,18+/m0/s1 | | Definition date: | 2018-03-21 | | Last modified: | 2018-08-17 | | Release date: | 2018-08-22 | | Identifier: | (3~{R},5~{R},6~{S},7~{S},8~{R},13~{S})-5-(hydroxymethyl)-7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-11-oxidanylidene-2,4-dioxa-9-thia-12-azatricyclo[8.4.0.0^{3,8}]tetradec-1(10)-ene-13-carboxylic acid |
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 | | 8Y2 | | Name: | 2-(4-ethylsulfonylphenyl)-~{N}-[4-(2-phenylmethoxypyridin-3-yl)thiophen-2-yl]ethanamide | | Formula: | C26 H24 N2 O4 S2 | | SMILES: | CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4ccccc4)cc1 | | InChi: | InChI=1S/C26H24N2O4S2/c1-2-34(30,31)22-12-10-19(11-13-22)15-24(29)28-25-16-21(18-33-25)23-9-6-14-27-26(23)32-17-20-7-4-3-5-8-20/h3-14,16,18H,2,15,17H2,1H3,(H,28,29) | | Definition date: | 2017-03-23 | | Last modified: | 2018-08-17 | | Release date: | 2018-08-22 | | Identifier: | 2-(4-ethylsulfonylphenyl)-~{N}-[4-(2-phenylmethoxypyridin-3-yl)thiophen-2-yl]ethanamide |
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 | | 8Y5 | | Name: | ~{N}-[4-[2-[(3-cyanophenyl)methoxy]pyridin-3-yl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide | | Formula: | C27 H23 N3 O4 S2 | | SMILES: | CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4cccc(c4)C#N)cc1 | | InChi: | InChI=1S/C27H23N3O4S2/c1-2-36(32,33)23-10-8-19(9-11-23)14-25(31)30-26-15-22(18-35-26)24-7-4-12-29-27(24)34-17-21-6-3-5-20(13-21)16-28/h3-13,15,18H,2,14,17H2,1H3,(H,30,31) | | Definition date: | 2017-03-23 | | Last modified: | 2018-08-17 | | Release date: | 2018-08-22 | | Identifier: | ~{N}-[4-[2-[(3-cyanophenyl)methoxy]pyridin-3-yl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide |
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 | | 8Y8 | | Name: | ~{N}-[4-(5-cyano-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide | | Formula: | C22 H20 N2 O4 S2 | | SMILES: | CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cc(ccc3OC)C#N)cc1 | | InChi: | InChI=1S/C22H20N2O4S2/c1-3-30(26,27)18-7-4-15(5-8-18)11-21(25)24-22-12-17(14-29-22)19-10-16(13-23)6-9-20(19)28-2/h4-10,12,14H,3,11H2,1-2H3,(H,24,25) | | Definition date: | 2017-03-23 | | Last modified: | 2018-08-17 | | Release date: | 2018-08-22 | | Identifier: | ~{N}-[4-(5-cyano-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide |
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 | | F9W | | Name: | (1~{R},2~{S},3~{S},6~{S})-6-[3,5-bis(fluoranyl)phenoxy]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol | | Formula: | C13 H14 F2 O5 | | SMILES: | OCC1=C[CH](Oc2cc(F)cc(F)c2)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C13H14F2O5/c14-7-2-8(15)4-9(3-7)20-10-1-6(5-16)11(17)13(19)12(10)18/h1-4,10-13,16-19H,5H2/t10-,11-,12-,13-/m0/s1 | | Definition date: | 2018-06-18 | | Last modified: | 2018-08-17 | | Release date: | 2018-08-22 | | Identifier: | (1~{R},2~{S},3~{S},6~{S})-6-[3,5-bis(fluoranyl)phenoxy]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol |
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 | | F9Y | | Name: | 1H-indole-6-carbonitrile | | Formula: | C9 H6 N2 | | SMILES: | C(c2ccc1ccnc1c2)#N | | InChi: | InChI=1S/C9H6N2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-5,11H | | Definition date: | 2018-03-22 | | Last modified: | 2018-08-17 | | Release date: | 2018-08-22 | | Identifier: | 1H-indole-6-carbonitrile |
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 | | AYU | | Name: | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate | | Formula: | C17 H27 N5 O16 P2 | | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]4O[CH]([CH](O)CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O | | InChi: | InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1 | | Definition date: | 2018-01-11 | | Last modified: | 2018-08-17 | | Release date: | 2018-08-22 | | Identifier: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate |
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 | | FDK | | Name: | (1~{S},2~{S},3~{S},4~{S})-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol | | Formula: | C7 H12 O5 | | SMILES: | OCC1=C[CH](O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5-,6-,7-/m0/s1 | | Definition date: | 2018-06-21 | | Last modified: | 2018-08-17 | | Release date: | 2018-08-22 | | Identifier: | (1~{S},2~{S},3~{S},4~{S})-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol |
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 | | FEQ | | Name: | (1~{S},2~{S},5~{S},6~{R})-5-(2,4-dinitrophenoxy)-6-fluoranyl-3-(hydroxymethyl)cyclohex-3-ene-1,2-diol | | Formula: | C13 H13 F N2 O8 | | SMILES: | OCC1=C[CH](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[CH](F)[CH](O)[CH]1O | | InChi: | InChI=1S/C13H13FN2O8/c14-11-10(3-6(5-17)12(18)13(11)19)24-9-2-1-7(15(20)21)4-8(9)16(22)23/h1-4,10-13,17-19H,5H2/t10-,11-,12-,13+/m0/s1 | | Definition date: | 2018-06-25 | | Last modified: | 2018-08-17 | | Release date: | 2018-08-22 | | Identifier: | (1~{S},2~{S},5~{S},6~{R})-5-(2,4-dinitrophenoxy)-6-fluoranyl-3-(hydroxymethyl)cyclohex-3-ene-1,2-diol |
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 | | FH2 | | Name: | (1~{S},2~{S},3~{S},4~{S})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol | | Formula: | C7 H11 F O4 | | SMILES: | OCC1=C[CH](O)[CH](F)[CH](O)[CH]1O | | InChi: | InChI=1S/C7H11FO4/c8-5-4(10)1-3(2-9)6(11)7(5)12/h1,4-7,9-12H,2H2/t4-,5-,6-,7+/m0/s1 | | Definition date: | 2018-07-04 | | Last modified: | 2018-08-17 | | Release date: | 2018-08-22 | | Identifier: | (1~{S},2~{S},3~{S},4~{S})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol |
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 | | FUE | | Name: | 2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one | | Formula: | C32 H36 F N5 O2 | | SMILES: | C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[CH](CN1)CN5Cc6ccccc6C5=O | | InChi: | InChI=1S/C32H36FN5O2/c1-21-16-36(26(15-34-21)18-37-17-24-6-4-5-7-27(24)31(37)40)19-29(39)38-20-32(2,3)30-28(38)13-23(14-35-30)12-22-8-10-25(33)11-9-22/h4-11,13-14,21,26,34H,12,15-20H2,1-3H3/t21-,26-/m1/s1 | | Definition date: | 2018-07-30 | | Last modified: | 2018-08-17 | | Release date: | 2018-08-22 | | Identifier: | 2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one |
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 | | FUK | | Name: | 2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone | | Formula: | C30 H42 F N5 O3 | | SMILES: | C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)[CH](O)c4ccc(F)cc4)[CH](CN1)CN5[CH](C)COC[CH]5C | | InChi: | InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-27(37)36-18-30(4,5)29-26(36)10-23(11-33-29)28(38)22-6-8-24(31)9-7-22/h6-11,19-21,25,28,32,38H,12-18H2,1-5H3/t19-,20-,21-,25-,28+/m1/s1 | | Definition date: | 2018-07-30 | | Last modified: | 2018-08-17 | | Release date: | 2018-08-22 | | Identifier: | 2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone |
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 | | GXY | | Name: | 4-bromo-2,5-dimethoxyaniline | | Formula: | C8 H10 Br N O2 | | SMILES: | COc1cc(Br)c(OC)cc1N | | InChi: | InChI=1S/C8H10BrNO2/c1-11-7-4-6(10)8(12-2)3-5(7)9/h3-4H,10H2,1-2H3 | | Definition date: | 2018-06-04 | | Last modified: | 2018-08-17 | | Release date: | 2018-08-22 | | Identifier: | 4-bromo-2,5-dimethoxyaniline |
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 | | GYD | | Name: | N~1~-{5-[(3-{[3-(D-arginylamino)propyl]amino}propyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-D-aspartamide | | Formula: | C29 H52 N10 O6 | | SMILES: | N(C(Cc1c(cc(O)cc1)O)=O)C(C(=O)NCCCCCNCCCNCCCNC(C(N)CCCNC(=N)N)=O)CC(=O)N | | InChi: | InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m1/s1 | | Definition date: | 2018-06-05 | | Last modified: | 2018-08-17 | | Release date: | 2018-08-22 | | Identifier: | N~1~-{5-[(3-{[3-(D-arginylamino)propyl]amino}propyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-D-aspartamide |
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 | | GYY | | Name: | N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-(naphthalen-1-yl)acetamide | | Formula: | C22 H34 N4 O | | SMILES: | c1cc2ccccc2c(c1)CC(=O)NCCCNCCCCNCCCN | | InChi: | InChI=1S/C22H34N4O/c23-12-6-15-24-13-3-4-14-25-16-7-17-26-22(27)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,24-25H,3-4,6-7,12-18,23H2,(H,26,27) | | Definition date: | 2018-06-05 | | Last modified: | 2018-08-17 | | Release date: | 2018-08-22 | | Identifier: | N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-(naphthalen-1-yl)acetamide |
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 | | GZD | | Name: | N,N,N-trimethyl-5-({[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)pentan-1-aminium | | Formula: | C19 H37 N2 | | SMILES: | C[N+](CCCCCNCC13CC2CC(C1)CC(C2)C3)(C)C | | InChi: | InChI=1S/C19H37N2/c1-21(2,3)8-6-4-5-7-20-15-19-12-16-9-17(13-19)11-18(10-16)14-19/h16-18,20H,4-15H2,1-3H3/q+1/t16-,17+,18-,19- | | Definition date: | 2018-06-06 | | Last modified: | 2018-08-17 | | Release date: | 2018-08-22 | | Identifier: | N,N,N-trimethyl-5-({[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)pentan-1-aminium |
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 | | HGV | | Name: | 2'-deoxy-5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]adenosine | | Formula: | C12 H20 N5 O11 P3 | | SMILES: | P(=O)(O)(OP(O)(C(C)P(O)(O)=O)=O)OCC3OC(n1cnc2c1ncnc2N)CC3O | | InChi: | InChI=1S/C12H20N5O11P3/c1-6(29(19,20)21)30(22,23)28-31(24,25)26-3-8-7(18)2-9(27-8)17-5-16-10-11(13)14-4-15-12(10)17/h4-9,18H,2-3H2,1H3,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t6-,7-,8+,9+/m0/s1 | | Definition date: | 2018-07-02 | | Last modified: | 2018-08-17 | | Release date: | 2018-08-22 | | Identifier: | 2'-deoxy-5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]adenosine |
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 | | 85Y | | Name: | 2'-deoxy-5-{[(naphthalen-2-yl)methyl]carbamoyl}uridine 5'-(dihydrogen phosphate) | | Formula: | C21 H22 N3 O9 P | | SMILES: | C3(N(C=C(C(=O)NCc2cc1ccccc1cc2)C(N3)=O)C4OC(C(C4)O)COP(O)(=O)O)=O | | InChi: | InChI=1S/C21H22N3O9P/c25-16-8-18(33-17(16)11-32-34(29,30)31)24-10-15(20(27)23-21(24)28)19(26)22-9-12-5-6-13-3-1-2-4-14(13)7-12/h1-7,10,16-18,25H,8-9,11H2,(H,22,26)(H,23,27,28)(H2,29,30,31)/t16-,17+,18+/m0/s1 | | Definition date: | 2017-01-06 | | Last modified: | 2018-08-13 | | Release date: | 2017-10-11 | | Identifier: | 2'-deoxy-5-{[(naphthalen-2-yl)methyl]carbamoyl}uridine 5'-(dihydrogen phosphate) |
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 | | TB8 | | Name: | (~{E})-3-(2-chlorophenyl)-~{N}-oxidanyl-prop-2-enamide | | Formula: | C9 H8 Cl N O2 | | SMILES: | ONC(=O)C=Cc1ccccc1Cl | | InChi: | InChI=1S/C9H8ClNO2/c10-8-4-2-1-3-7(8)5-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-5+ | | Definition date: | 2018-06-27 | | Last modified: | 2018-08-10 | | Release date: | 2018-08-15 | | Identifier: | (~{E})-3-(2-chlorophenyl)-~{N}-oxidanyl-prop-2-enamide |
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 | | 9T6 | | Name: | 4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide | | Formula: | C18 H22 N4 O2 | | SMILES: | NC(=O)c1cnc2[nH]ccc2c1N[CH]3[CH]4CC5C[CH]3CC(O)(C5)C4 | | InChi: | InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)/t9-,10-,11+,14-,18- | | Definition date: | 2018-07-25 | | Last modified: | 2018-08-10 | | Release date: | 2018-08-15 | | Identifier: | 4-[[(1~{S},3~{R})-5-oxidanyl-2-adamantyl]amino]-1~{H}-pyrrolo[2,3-b]pyridine-5-carboxamide |
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 | | 6LA | | Name: | methyl 2-(acetylamino)-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside | | Formula: | C12 H19 N O8 | | SMILES: | CC(=O)NC2C(O)C1OC(C(O)=O)(C)OCC1OC2OC | | InChi: | InChI=1S/C12H19NO8/c1-5(14)13-7-8(15)9-6(20-10(7)18-3)4-19-12(2,21-9)11(16)17/h6-10,15H,4H2,1-3H3,(H,13,14)(H,16,17)/t6-,7+,8-,9-,10-,12+/m1/s1 | | Definition date: | 2016-04-28 | | Last modified: | 2018-08-10 | | Release date: | 2018-08-15 | | Identifier: | methyl 2-(acetylamino)-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside |
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 | | BWH | | Name: | albicidin | | Formula: | C44 H38 N6 O12 | | SMILES: | COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[CH](CC#N)NC(=O)c4ccc(NC(=O)C(C)=Cc5ccc(O)cc5)cc4)cc3)c(OC)c2O)C(O)=O | | InChi: | InChI=1S/C44H38N6O12/c1-23(22-24-4-14-29(51)15-5-24)39(54)46-27-10-6-26(7-11-27)41(56)50-34(20-21-45)43(58)47-28-12-8-25(9-13-28)40(55)48-32-18-16-30(35(52)37(32)61-2)42(57)49-33-19-17-31(44(59)60)36(53)38(33)62-3/h4-19,22,34,51-53H,20H2,1-3H3,(H,46,54)(H,47,58)(H,48,55)(H,49,57)(H,50,56)(H,59,60)/b23-22+/t34-/m0/s1 | | Definition date: | 2017-10-25 | | Last modified: | 2018-08-10 | | Release date: | 2018-08-15 | | Identifier: | 4-[[4-[[4-[[(2~{S})-3-cyano-2-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]propanoyl]amino]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid |
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