 | | 9PB | | Name: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-(naphthalen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol | | Formula: | C32 H43 N3 O16 | | SMILES: | OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5ccc6ccccc6c5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C32H43N3O16/c36-9-18-21(39)24(42)25(43)31(48-18)51-29-23(41)20(11-38)49-32(27(29)45)50-28-22(40)19(10-37)47-30(26(28)44)35-8-17(33-34-35)13-46-12-14-5-6-15-3-1-2-4-16(15)7-14/h1-8,18-32,36-45H,9-13H2/t18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28+,29+,30-,31+,32+/m1/s1 | | Definition date: | 2017-06-20 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-(naphthalen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol |
|
 | | 9PH | | Name: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(phenylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol | | Formula: | C28 H41 N3 O16 | | SMILES: | OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5ccccc5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C28H41N3O16/c32-7-14-17(35)20(38)21(39)27(44-14)47-25-19(37)16(9-34)45-28(23(25)41)46-24-18(36)15(8-33)43-26(22(24)40)31-6-13(29-30-31)11-42-10-12-4-2-1-3-5-12/h1-6,14-28,32-41H,7-11H2/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26-,27+,28+/m1/s1 | | Definition date: | 2017-06-20 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(phenylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol |
|
 | | 9PK | | Name: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol | | Formula: | C26 H39 N3 O16 S | | SMILES: | OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5sccc5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C26H39N3O16S/c30-5-12-15(33)18(36)19(37)25(42-12)45-23-17(35)14(7-32)43-26(21(23)39)44-22-16(34)13(6-31)41-24(20(22)38)29-4-10(27-28-29)8-40-9-11-2-1-3-46-11/h1-4,12-26,30-39H,5-9H2/t12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22+,23+,24-,25+,26+/m1/s1 | | Definition date: | 2017-06-20 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol |
|
 | | 9PN | | Name: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-pyridin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol | | Formula: | C28 H43 N4 O15 | | SMILES: | OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(CCC[n+]5ccccc5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C28H43N4O15/c33-10-14-17(36)20(39)21(40)27(44-14)47-25-19(38)16(12-35)45-28(23(25)42)46-24-18(37)15(11-34)43-26(22(24)41)32-9-13(29-30-32)5-4-8-31-6-2-1-3-7-31/h1-3,6-7,9,14-28,33-42H,4-5,8,10-12H2/q+1/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26-,27+,28+/m1/s1 | | Definition date: | 2017-06-20 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-pyridin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol |
|
 | | 9PT | | Name: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol | | Formula: | C32 H45 N4 O15 | | SMILES: | OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(CCC[n+]5cccc6ccccc56)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C32H45N4O15/c37-12-18-21(40)24(43)25(44)31(48-18)51-29-23(42)20(14-39)49-32(27(29)46)50-28-22(41)19(13-38)47-30(26(28)45)36-11-16(33-34-36)7-4-10-35-9-3-6-15-5-1-2-8-17(15)35/h1-3,5-6,8-9,11,18-32,37-46H,4,7,10,12-14H2/q+1/t18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28+,29+,30-,31+,32+/m1/s1 | | Definition date: | 2017-06-21 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol |
|
 | | 9PW | | Name: | [4-[[1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]phenyl]-oxidanyl-oxidanylidene-azanium | | Formula: | C28 H41 N4 O18 | | SMILES: | OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5ccc(cc5)[N+](O)=O)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C28H41N4O18/c33-6-14-17(36)20(39)21(40)27(47-14)50-25-19(38)16(8-35)48-28(23(25)42)49-24-18(37)15(7-34)46-26(22(24)41)31-5-12(29-30-31)10-45-9-11-1-3-13(4-2-11)32(43)44/h1-5,14-28,33-42H,6-10H2,(H,43,44)/q+1/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26-,27+,28+/m1/s1 | | Definition date: | 2017-06-21 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | [4-[[1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]phenyl]-oxidanyl-oxidanylidene-azanium |
|
 | | 9Q5 | | Name: | 5,6-bis(fluoranyl)-3-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one | | Formula: | C30 H30 F3 N3 O11 S | | SMILES: | OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cccc(F)c4)[CH](O)[CH](OCC5=Cc6c(F)c(F)ccc6OC5=O)[CH]1O | | InChi: | InChI=1S/C30H30F3N3O11S/c31-14-3-1-2-12(6-14)17-8-36(35-34-17)22-23(39)19(9-37)46-29(25(22)41)48-30-26(42)27(24(40)20(10-38)47-30)44-11-13-7-15-18(45-28(13)43)5-4-16(32)21(15)33/h1-8,19-20,22-27,29-30,37-42H,9-11H2/t19-,20-,22+,23+,24+,25-,26-,27+,29+,30+/m1/s1 | | Definition date: | 2017-06-25 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | 5,6-bis(fluoranyl)-3-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one |
|
 | | 9ZJ | | Name: | (2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine | | Formula: | C15 H13 Cl F3 N O | | SMILES: | C1C(C1)C#CC2(OC(C)Nc3c2cc(cc3)Cl)C(F)(F)F | | InChi: | InChI=1S/C15H13ClF3NO/c1-9-20-13-5-4-11(16)8-12(13)14(21-9,15(17,18)19)7-6-10-2-3-10/h4-5,8-10,20H,2-3H2,1H3/t9-,14+/m1/s1 | | Definition date: | 2017-06-29 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine |
|
 | | AJQ | | Name: | [(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl]oxy-phosphinic acid | | Formula: | C21 H30 N10 O15 P3 S3 | | SMILES: | C[n+]1cn([CH]2O[CH](CS[P](O)(=O)O[P](S)(=O)O[P](O)(=O)SC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)N=C(N)Nc45)[CH](O)[CH]2O)c6N=C(N)NC(=O)c16 | | InChi: | InChI=1S/C21H29N10O15P3S3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(44-19)3-52-48(40,41)46-49(42,50)45-47(38,39)51-2-6-10(32)12(34)18(43-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,50)/p+1/t6-,7-,10-,11-,12-,13-,18-,19-,49-/m1/s1 | | Definition date: | 2017-08-21 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | [(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl]oxy-phosphinic acid |
|
 | | AKW | | Name: | [(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(3~{R},4~{S})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-phosphinic acid | | Formula: | C21 H30 N10 O16 P3 S2 | | SMILES: | C[n+]1cn([CH]2O[CH](CS[P](O)(=O)O[P](O)(=O)O[P](O)(=O)SCC3OC(C(O)C3O)n4cnc5C(=O)NC(=Nc45)N)[CH](O)[CH]2O)c6NC(=NC(=O)c16)N | | InChi: | InChI=1S/C21H29N10O16P3S2/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(45-19)3-52-50(42,43)47-48(38,39)46-49(40,41)51-2-6-10(32)12(34)18(44-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/p+1/t6?,7-,10?,11-,12?,13-,18?,19-/m1/s1 | | Definition date: | 2017-08-21 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | [(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(3~{R},4~{S})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-phosphinic acid |
|
 | | AU7 | | Name: | (2E)-3-{6-[(1S)-1-(2-chloro-6-cyclopropylphenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid | | Formula: | C26 H24 Cl N O3 | | SMILES: | c2(C1CC1)cccc(c2C(C)Oc3ccc5c(c3)c(C4CC4)c(cn5)[C@H]=[C@H]C(O)=O)Cl | | InChi: | InChI=1S/C26H24ClNO3/c1-15(25-20(16-5-6-16)3-2-4-22(25)27)31-19-10-11-23-21(13-19)26(17-7-8-17)18(14-28-23)9-12-24(29)30/h2-4,9-17H,5-8H2,1H3,(H,29,30)/b12-9+/t15-/m0/s1 | | Definition date: | 2017-07-25 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (2E)-3-{6-[(1S)-1-(2-chloro-6-cyclopropylphenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid |
|
 | | BJ5 | | Name: | desferrioxamine B | | Formula: | C25 H45 Fe N6 O8 | | SMILES: | CC(=O)[N]1CCCCCNC(=O)CCC(=O)[N]2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2 | | InChi: | InChI=1S/C25H45N6O8.Fe/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26 | | Definition date: | 2017-10-05 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 |
|
 | | BNW | | Name: | UDP-N-acetyl-muramic acid-4'phosphate | | Formula: | C20 H32 N3 O22 P3 | | SMILES: | C[CH](O[CH]1[CH](NC(C)=O)[CH](O[CH](CO)[CH]1O[P](O)(O)=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C(O)=O | | InChi: | InChI=1S/C20H32N3O22P3/c1-7(18(29)30)40-16-12(21-8(2)25)19(42-9(5-24)15(16)43-46(32,33)34)44-48(37,38)45-47(35,36)39-6-10-13(27)14(28)17(41-10)23-4-3-11(26)22-20(23)31/h3-4,7,9-10,12-17,19,24,27-28H,5-6H2,1-2H3,(H,21,25)(H,29,30)(H,35,36)(H,37,38)(H,22,26,31)(H2,32,33,34)/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 | | Definition date: | 2017-10-11 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (2~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-6-(hydroxymethyl)-5-phosphonooxy-oxan-4-yl]oxypropanoic acid |
|
 | | BY8 | | Name: | (3~{R})-8-cyclopropyl-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid | | Formula: | C23 H21 N O3 S | | SMILES: | Cc1ccc(CC2=CC(=O)N3[CH](CSC3=C2C4CC4)C(O)=O)c5ccccc15 | | InChi: | InChI=1S/C23H21NO3S/c1-13-6-7-15(18-5-3-2-4-17(13)18)10-16-11-20(25)24-19(23(26)27)12-28-22(24)21(16)14-8-9-14/h2-7,11,14,19H,8-10,12H2,1H3,(H,26,27)/t19-/m0/s1 | | Definition date: | 2017-10-31 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (3~{R})-8-cyclopropyl-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid |
|
 | | BYK | | Name: | [(3~{R})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium | | Formula: | C21 H21 N2 O3 S | | SMILES: | C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O | | InChi: | InChI=1S/C21H20N2O3S/c1-22(2)19-15(10-14-8-5-7-13-6-3-4-9-16(13)14)11-18(24)23-17(21(25)26)12-27-20(19)23/h3-9,11,17H,10,12H2,1-2H3,(H,25,26)/p+1/t17-/m0/s1 | | Definition date: | 2017-11-01 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | [(3~{R})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium |
|
 | | C2Q | | Name: | [(3~{R})-3-carboxy-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium | | Formula: | C22 H23 N2 O3 S | | SMILES: | C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3ccc(C)c4ccccc34)C(O)=O | | InChi: | InChI=1S/C22H22N2O3S/c1-13-8-9-14(17-7-5-4-6-16(13)17)10-15-11-19(25)24-18(22(26)27)12-28-21(24)20(15)23(2)3/h4-9,11,18H,10,12H2,1-3H3,(H,26,27)/p+1/t18-/m0/s1 | | Definition date: | 2017-11-08 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | [(3~{R})-3-carboxy-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium |
|
 | | 6XQ | | Name: | (3~{S})-3-cyclopropyl-3-[2-[1-[2-[2,2-dimethylpropyl-(6-methylpyridin-2-yl)carbamoyl]-5-methoxy-phenyl]piperidin-4-yl]-1-benzofuran-6-yl]propanoic acid | | Formula: | C38 H45 N3 O5 | | SMILES: | COc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(c1)N3CCC(CC3)c4oc5cc(ccc5c4)[CH](CC(O)=O)C6CC6 | | InChi: | InChI=1S/C38H45N3O5/c1-24-7-6-8-35(39-24)41(23-38(2,3)4)37(44)30-14-13-29(45-5)21-32(30)40-17-15-26(16-18-40)33-20-28-12-11-27(19-34(28)46-33)31(22-36(42)43)25-9-10-25/h6-8,11-14,19-21,25-26,31H,9-10,15-18,22-23H2,1-5H3,(H,42,43)/t31-/m0/s1 | | Definition date: | 2016-07-18 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (3~{S})-3-cyclopropyl-3-[2-[1-[2-[2,2-dimethylpropyl-(6-methylpyridin-2-yl)carbamoyl]-5-methoxy-phenyl]piperidin-4-yl]-1-benzofuran-6-yl]propanoic acid |
|
 | | C8N | | Name: | [(3~{S})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium | | Formula: | C21 H21 N2 O3 S | | SMILES: | C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O | | InChi: | InChI=1S/C21H20N2O3S/c1-22(2)19-15(10-14-8-5-7-13-6-3-4-9-16(13)14)11-18(24)23-17(21(25)26)12-27-20(19)23/h3-9,11,17H,10,12H2,1-2H3,(H,25,26)/p+1/t17-/m1/s1 | | Definition date: | 2017-11-20 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | [(3~{S})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium |
|
 | | C8Q | | Name: | (3~{R})-8-methoxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid | | Formula: | C20 H17 N O4 S | | SMILES: | COC1=C2SC[CH](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O | | InChi: | InChI=1S/C20H17NO4S/c1-25-18-14(9-13-7-4-6-12-5-2-3-8-15(12)13)10-17(22)21-16(20(23)24)11-26-19(18)21/h2-8,10,16H,9,11H2,1H3,(H,23,24)/t16-/m0/s1 | | Definition date: | 2017-11-20 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (3~{R})-8-methoxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid |
|
 | | B6T | | Name: | 8-oxidanyl-6-phenyl-7-propan-2-yl-imidazo[1,2-b]pyridazine-3-carbonitrile | | Formula: | C16 H14 N4 O | | SMILES: | CC(C)c1c(O)c2ncc(C#N)n2nc1c3ccccc3 | | InChi: | InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-20-12(8-17)9-18-16(20)15(13)21/h3-7,9-10,21H,1-2H3 | | Definition date: | 2017-09-19 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | 8-oxidanyl-6-phenyl-7-propan-2-yl-imidazo[1,2-b]pyridazine-3-carbonitrile |
|
 | | B6W | | Name: | 2-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl]ethyl]ethanamide | | Formula: | C17 H18 Cl N7 O2 | | SMILES: | CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(CCNC(=O)CCl)c3 | | InChi: | InChI=1S/C17H18ClN7O2/c1-10(2)14-15(23-16-11(6-19)7-22-25(16)17(14)27)12-8-21-24(9-12)4-3-20-13(26)5-18/h7-10,23H,3-5H2,1-2H3,(H,20,26) | | Definition date: | 2017-09-20 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | 2-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl]ethyl]ethanamide |
|
 | | B7K | | Name: | 7-oxidanylidene-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C21 H23 N7 O2 | | SMILES: | CC(C)[CH]1C(=O)n2ncc(C#N)c2N=C1c3cnn(c3)C4CCN(CC4)C(=O)C=C | | InChi: | InChI=1S/C21H23N7O2/c1-4-17(29)26-7-5-16(6-8-26)27-12-15(11-23-27)19-18(13(2)3)21(30)28-20(25-19)14(9-22)10-24-28/h4,10-13,16,18H,1,5-8H2,2-3H3/t18-/m0/s1 | | Definition date: | 2017-09-20 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | 7-oxidanylidene-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
|
 | | B7Q | | Name: | 5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C20 H22 Cl N7 O2 | | SMILES: | CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C4CCN(CC4)C(=O)CCl | | InChi: | InChI=1S/C20H22ClN7O2/c1-12(2)17-18(25-19-13(8-22)9-24-28(19)20(17)30)14-10-23-27(11-14)15-3-5-26(6-4-15)16(29)7-21/h9-12,15,25H,3-7H2,1-2H3 | | Definition date: | 2017-09-20 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | 5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
|
 | | DZ0 | | Name: | (2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one | | Formula: | C23 H25 N O2 | | SMILES: | COc1ccc2c(CC(=CC3CCN(CC3)Cc4ccccc4)C2=O)c1 | | InChi: | InChI=1S/C23H25NO2/c1-26-21-7-8-22-19(15-21)14-20(23(22)25)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-8,13,15,17H,9-12,14,16H2,1H3/b20-13+ | | Definition date: | 2017-02-28 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one |
|
 | | DZ7 | | Name: | (2~{E})-5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one | | Formula: | C24 H27 N O3 | | SMILES: | COc1cc2CC(=CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC | | InChi: | InChI=1S/C24H27NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/b20-12+ | | Definition date: | 2017-02-28 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (2~{E})-5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one |
|
