 | | 5IA | | Name: | 2-{[(2S)-6-[(Z)-(1-{[(2R,3R,4R,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-4-hydroxy-2-sulfanyloxolan-3-yl]oxy}tetradecylidene)amino]-2-{[(benzyloxy)carbonyl]amino}hexanoyl]amino}-N,N,N-triethylethan-1-aminium (non-preferred name) | | Formula: | C51 H86 N9 O16 P2 S | | SMILES: | Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(S)C(O/C(=NCCCCC(NC(=O)OCc3ccccc3)C(=O)NCC[N+](CC)(CC)CC)CCCCCCCCCCCCC)C2O)C(O)C1O | | InChi: | InChI=1S/C51H85N9O16P2S/c1-5-9-10-11-12-13-14-15-16-17-21-27-40(53-28-23-22-26-37(48(64)54-29-30-60(6-2,7-3)8-4)58-51(65)70-31-36-24-19-18-20-25-36)75-45-43(62)39(74-50(45)79)33-72-78(68,69)76-77(66,67)71-32-38-42(61)44(63)49(73-38)59-35-57-41-46(52)55-34-56-47(41)59/h18-20,24-25,34-35,37-39,42-45,49-50,61-63H,5-17,21-23,26-33H2,1-4H3,(H6-,52,54,55,56,58,64,65,66,67,68,69,79)/p+1/b53-40-/t37-,38+,39+,42+,43+,44+,45+,49+,50+/m0/s1 | | Definition date: | 2021-07-20 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | 2-{[(2S)-6-[(Z)-(1-{[(2R,3R,4R,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-4-hydroxy-2-sulfanyloxolan-3-yl]oxy}tetradecylidene)amino]-2-{[(benzyloxy)carbonyl]amino}hexanoyl]amino}-N,N,N-triethylethan-1-aminium (non-preferred name) |
|
 | | A1AIX | | Name: | 13-(2-{[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}-2-oxoethyl)-9,10-dimethoxy-5,6-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium | | Formula: | C31 H30 N3 O9 | | SMILES: | [O-][N+](=O)c1ccc(cc1)C(O)C(CO)NC(=O)Cc1c2ccc(OC)c(OC)c2c[n+]2CCc3cc4OCOc4cc3c12 | | InChi: | InChI=1S/C31H29N3O9/c1-40-25-8-7-20-22(13-28(36)32-24(15-35)30(37)17-3-5-19(6-4-17)34(38)39)29-21-12-27-26(42-16-43-27)11-18(21)9-10-33(29)14-23(20)31(25)41-2/h3-8,11-12,14,24,30,35,37H,9-10,13,15-16H2,1-2H3/p+1/t24-,30-/m1/s1 | | Definition date: | 2024-03-26 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | 13-(2-{[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}-2-oxoethyl)-9,10-dimethoxy-5,6-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium |
|
 | | A1ALT | | Name: | 7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-4,5-dimethoxy-1-methyl-1H-indole-2-carboxylic acid | | Formula: | C41 H43 Cl2 N5 O6 | | SMILES: | Cc1nn(C)c(C)c1c1c(Cl)ccc2c1n1C(C)CN(c3cc(OC)c(OC)c4cc(C(=O)O)n(C)c43)C(=O)c1c2CCCOc1cc(C)c(Cl)c(C)c1 | | InChi: | InChI=1S/C41H43Cl2N5O6/c1-20-15-25(16-21(2)35(20)43)54-14-10-11-26-27-12-13-29(42)34(33-23(4)44-46(7)24(33)5)37(27)48-22(3)19-47(40(49)38(26)48)30-18-32(52-8)39(53-9)28-17-31(41(50)51)45(6)36(28)30/h12-13,15-18,22H,10-11,14,19H2,1-9H3,(H,50,51)/t22-/m1/s1 | | Definition date: | 2024-04-10 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | 7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-4,5-dimethoxy-1-methyl-1H-indole-2-carboxylic acid |
|
 | | A1ATT | | Name: | (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(3-methoxyprop-1-yn-1-yl)-1H-pyrrole-3-carboxamide | | Formula: | C24 H19 Cl2 F2 N3 O3 | | SMILES: | O=C(NC(CC(N)=O)c1ccc(F)c(Cl)c1)c1c[NH]c(C#CCOC)c1c1ccc(Cl)cc1F | | InChi: | InChI=1S/C24H19Cl2F2N3O3/c1-34-8-2-3-20-23(15-6-5-14(25)10-19(15)28)16(12-30-20)24(33)31-21(11-22(29)32)13-4-7-18(27)17(26)9-13/h4-7,9-10,12,21,30H,8,11H2,1H3,(H2,29,32)(H,31,33)/t21-/m0/s1 | | Definition date: | 2024-05-31 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(3-methoxyprop-1-yn-1-yl)-1H-pyrrole-3-carboxamide |
|
 | | A1AZL | | Name: | 4-[1-(2-aminoethyl)-4,5-dihydro-1H-imidazol-2-yl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide | | Formula: | C21 H24 N6 O | | SMILES: | NCCN1CCN=C1c1ccc(cc1)C(=O)Nc1ccc(cc1)C1=NCCN1 | | InChi: | InChI=1S/C21H24N6O/c22-9-13-27-14-12-25-20(27)16-1-3-17(4-2-16)21(28)26-18-7-5-15(6-8-18)19-23-10-11-24-19/h1-8H,9-14,22H2,(H,23,24)(H,26,28) | | Definition date: | 2024-07-19 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | 4-[1-(2-aminoethyl)-4,5-dihydro-1H-imidazol-2-yl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide |
|
 | | A1H2X | | Name: | (2~{R},3~{R},5~{S},6~{S})-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-one | | Formula: | C6 H10 O6 | | SMILES: | OC[CH]1O[CH](O)[CH](O)C(=O)[CH]1O | | InChi: | InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5+,6+/m1/s1 | | Definition date: | 2024-01-23 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | (2~{R},3~{R},5~{S},6~{S})-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-one |
|
 | | A1AAF | | Name: | methyl (1S,2R,3S,4R,5R)-4-{2-[(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)-9H-purin-9-yl}-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxylate | | Formula: | C20 H18 Cl N5 O4 S | | SMILES: | Clc1ccc(C#Cc2nc(NC)c3ncn(C4C5CC5(C(=O)OC)C(O)C4O)c3n2)s1 | | InChi: | InChI=1S/C20H18ClN5O4S/c1-22-17-13-18(25-12(24-17)6-4-9-3-5-11(21)31-9)26(8-23-13)14-10-7-20(10,19(29)30-2)16(28)15(14)27/h3,5,8,10,14-16,27-28H,7H2,1-2H3,(H,22,24,25)/t10?,14?,15?,16?,20-/m0/s1 | | Definition date: | 2023-12-13 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | methyl (1S,2R,3S,4R,5R)-4-{2-[(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)-9H-purin-9-yl}-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxylate |
|
 | | A1ADF | | Name: | 4-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid | | Formula: | C15 H15 N3 O2 | | SMILES: | CN(C)c1ccc(/N=N/c2ccc(cc2)C(=O)O)cc1 | | InChi: | InChI=1S/C15H15N3O2/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(4-6-12)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+ | | Definition date: | 2024-01-21 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | 4-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid |
|
 | | A1AEZ | | Name: | 1-cyclopropyl-7-[(4-{[3-({(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-14-[({3-[5-(methylcarbamoyl)pyridin-3-yl]prop-2-yn-1-yl}oxy)imino]-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl}oxy)-3-oxopropyl]amino}butyl)amino]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name) | | Formula: | C61 H84 F N7 O16 | | SMILES: | O=C(O)C1=CN(C2CC2)c2cc(NCCCCNCCC(=O)OC3C(C)C(=O)OC(CC)C4(C)OC(=O)OC4C(C)C(=NOCC#Cc4cc(cnc4)C(=O)NC)C(C)CC(C)(OC)C(OC4OC(C)CC(N(C)C)C4O)C3C)c(F)cc2C1=O | | InChi: | InChI=1S/C61H84FN7O16/c1-13-47-61(8)54(84-59(77)85-61)35(4)49(67-79-24-16-17-38-26-39(31-65-30-38)55(73)63-9)33(2)29-60(7,78-12)53(83-58-51(72)46(68(10)11)25-34(3)80-58)36(5)52(37(6)57(76)81-47)82-48(70)20-23-64-21-14-15-22-66-44-28-45-41(27-43(44)62)50(71)42(56(74)75)32-69(45)40-18-19-40/h26-28,30-37,40,46-47,51-54,58,64,66,72H,13-15,18-25,29H2,1-12H3,(H,63,73)(H,74,75)/b67-49+/t33-,34-,35+,36+,37-,46+,47-,51-,52+,53-,54-,58+,60-,61-/m1/s1 | | Synonyms: | macrolone MCX-66 | | Definition date: | 2024-02-16 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | 1-cyclopropyl-7-[(4-{[3-({(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-14-[({3-[5-(methylcarbamoyl)pyridin-3-yl]prop-2-yn-1-yl}oxy)imino]-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl}oxy)-3-oxopropyl]amino}butyl)amino]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name) |
|
 | | I1V | | Name: | (2~{R})-2-azanyl-~{N}'-[(2~{S},6~{R})-6,7-bis(azanyl)-1-oxidanyl-7-oxidanylidene-heptan-2-yl]pentanediamide | | Formula: | C12 H25 N5 O4 | | SMILES: | N[CH](CCC[CH](CO)NC(=O)CC[CH](N)C(N)=O)C(N)=O | | InChi: | InChI=1S/C12H25N5O4/c13-8(11(15)20)3-1-2-7(6-18)17-10(19)5-4-9(14)12(16)21/h7-9,18H,1-6,13-14H2,(H2,15,20)(H2,16,21)(H,17,19)/t7-,8+,9+/m0/s1 | | Definition date: | 2023-07-25 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | (2~{R})-2-azanyl-~{N}'-[(2~{S},6~{R})-6,7-bis(azanyl)-1-oxidanyl-7-oxidanylidene-heptan-2-yl]pentanediamide |
|
 | | I36 | | Name: | (2~{R})-2-[[(2~{S},6~{R})-6,7-bis(azanyl)-2-[[(4~{R})-4,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-7-oxidanylidene-heptanoyl]amino]propanoic acid | | Formula: | C15 H28 N6 O6 | | SMILES: | C[CH](NC(=O)[CH](CCC[CH](N)C(N)=O)NC(=O)CC[CH](N)C(N)=O)C(O)=O | | InChi: | InChI=1S/C15H28N6O6/c1-7(15(26)27)20-14(25)10(4-2-3-8(16)12(18)23)21-11(22)6-5-9(17)13(19)24/h7-10H,2-6,16-17H2,1H3,(H2,18,23)(H2,19,24)(H,20,25)(H,21,22)(H,26,27)/t7-,8-,9-,10+/m1/s1 | | Definition date: | 2023-07-25 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | (2~{R})-2-[[(2~{S},6~{R})-6,7-bis(azanyl)-2-[[(4~{R})-4,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-7-oxidanylidene-heptanoyl]amino]propanoic acid |
|
 | | IIZ | | Name: | (3~{R},5~{R})-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol | | Formula: | C20 H20 F N5 O2 S | | SMILES: | CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(F)cc4 | | InChi: | InChI=1S/C20H20FN5O2S/c1-3-8-26(2)10-17-23-16(11-29-17)20(27)9-15(22-12-20)19-24-18(25-28-19)13-4-6-14(21)7-5-13/h1,4-7,11,15,22,27H,8-10,12H2,2H3/t15-,20-/m1/s1 | | Definition date: | 2023-08-01 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | (3~{R},5~{R})-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol |
|
 | | IJ9 | | Name: | (3~{R},5~{R})-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol | | Formula: | C20 H20 Br N5 O2 S | | SMILES: | CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(Br)cc4 | | InChi: | InChI=1S/C20H20BrN5O2S/c1-3-8-26(2)10-17-23-16(11-29-17)20(27)9-15(22-12-20)19-24-18(25-28-19)13-4-6-14(21)7-5-13/h1,4-7,11,15,22,27H,8-10,12H2,2H3/t15-,20-/m1/s1 | | Definition date: | 2023-08-01 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | (3~{R},5~{R})-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol |
|
 | | IJG | | Name: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol | | Formula: | C21 H22 F3 N5 O2 S | | SMILES: | CN(CC=C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F | | InChi: | InChI=1S/C21H22F3N5O2S/c1-3-8-29(2)10-17-26-16(11-32-17)20(30)9-15(25-12-20)19-27-18(28-31-19)13-4-6-14(7-5-13)21(22,23)24/h3-7,11,15,25,30H,1,8-10,12H2,2H3/t15-,20-/m1/s1 | | Definition date: | 2023-08-01 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol |
|
 | | IJS | | Name: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol | | Formula: | C21 H19 F3 N6 O4 S | | SMILES: | CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4[N](=O)=O)C(F)(F)F | | InChi: | InChI=1S/C21H19F3N6O4S/c1-3-6-29(2)9-17-26-16(10-35-17)20(31)8-14(25-11-20)19-27-18(28-34-19)13-5-4-12(21(22,23)24)7-15(13)30(32)33/h1,4-5,7,10,14,25,31H,6,8-9,11H2,2H3/t14-,20-/m1/s1 | | Definition date: | 2023-08-01 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol |
|
 | | IJY | | Name: | (3~{R},5~{R})-3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol | | Formula: | C17 H15 F3 N4 O3 S | | SMILES: | OCc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F | | InChi: | InChI=1S/C17H15F3N4O3S/c18-17(19,20)10-3-1-9(2-4-10)14-23-15(27-24-14)11-5-16(26,8-21-11)12-7-28-13(6-25)22-12/h1-4,7,11,21,25-26H,5-6,8H2/t11-,16-/m1/s1 | | Definition date: | 2023-08-01 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | (3~{R},5~{R})-3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol |
|
 | | IK5 | | Name: | (3~{R},5~{R})-5-[3-[2-azanyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol | | Formula: | C21 H21 F3 N6 O2 S | | SMILES: | CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4N)C(F)(F)F | | InChi: | InChI=1S/C21H21F3N6O2S/c1-3-6-30(2)9-17-27-16(10-33-17)20(31)8-15(26-11-20)19-28-18(29-32-19)13-5-4-12(7-14(13)25)21(22,23)24/h1,4-5,7,10,15,26,31H,6,8-9,11,25H2,2H3/t15-,20-/m1/s1 | | Definition date: | 2023-08-01 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | (3~{R},5~{R})-5-[3-[2-azanyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol |
|
 | | IKA | | Name: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol | | Formula: | C21 H20 F3 N5 O2 S | | SMILES: | CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F | | InChi: | InChI=1S/C21H20F3N5O2S/c1-3-8-29(2)10-17-26-16(11-32-17)20(30)9-15(25-12-20)19-27-18(28-31-19)13-4-6-14(7-5-13)21(22,23)24/h1,4-7,11,15,25,30H,8-10,12H2,2H3/t15-,20-/m1/s1 | | Definition date: | 2023-08-01 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol |
|
 | | IKN | | Name: | (3~{R},5~{R})-5-[3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol | | Formula: | C20 H22 N6 O2 S | | SMILES: | CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccccc4N | | InChi: | InChI=1S/C20H22N6O2S/c1-3-8-26(2)10-17-23-16(11-29-17)20(27)9-15(22-12-20)19-24-18(25-28-19)13-6-4-5-7-14(13)21/h1,4-7,11,15,22,27H,8-10,12,21H2,2H3/t15-,20-/m1/s1 | | Definition date: | 2023-08-01 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | (3~{R},5~{R})-5-[3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol |
|
 | | IKW | | Name: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol | | Formula: | C20 H21 N5 O2 S | | SMILES: | CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccccc4 | | InChi: | InChI=1S/C20H21N5O2S/c1-3-9-25(2)11-17-22-16(12-28-17)20(26)10-15(21-13-20)19-23-18(24-27-19)14-7-5-4-6-8-14/h1,4-8,12,15,21,26H,9-11,13H2,2H3/t15-,20-/m1/s1 | | Definition date: | 2023-08-01 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol |
|
 | | IL4 | | Name: | (3~{R},5~{R})-3-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol | | Formula: | C21 H24 F3 N5 O2 S | | SMILES: | CCCN(C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F | | InChi: | InChI=1S/C21H24F3N5O2S/c1-3-8-29(2)10-17-26-16(11-32-17)20(30)9-15(25-12-20)19-27-18(28-31-19)13-4-6-14(7-5-13)21(22,23)24/h4-7,11,15,25,30H,3,8-10,12H2,1-2H3/t15-,20-/m1/s1 | | Definition date: | 2023-08-01 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | (3~{R},5~{R})-3-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol |
|
 | | IO0 | | Name: | (2S)-2-azanyl-6-[[(2R)-1-[[(2R)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanylidene-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid | | Formula: | C14 H23 N3 O6 S | | SMILES: | CC(C)[CH](NC(=O)[CH](NC(=O)CCC[CH](N)C(O)=O)C=S)C(O)=O | | InChi: | InChI=1S/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h6-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1 | | Synonyms: | ACdV thioaldehyde | | Definition date: | 2023-08-01 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | (2~{S})-2-azanyl-6-[[(2~{R})-1-[[(2~{R})-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanylidene-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid |
|
 | | AXI | | Name: | AXITINIB | | Formula: | C22 H18 N4 O S | | SMILES: | O=C(NC)c4ccccc4Sc2ccc3c(C=Cc1ncccc1)nnc3c2 | | InChi: | InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+ | | Synonyms: | N-METHYL-2-(3-((E)-2-PYRIDIN-2-YL-VINYL)-1H-INDAZOL-6-YLSULFANYL)-BENZAMIDE | | Definition date: | 2012-01-24 | | Last modified: | 2024-07-30 | | Release date: | 2012-09-21 | | Identifier: | N-methyl-2-({3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-6-yl}sulfanyl)benzamide |
|
 | | 9JI | | Name: | Avapritinib | | Formula: | C26 H27 F N10 | | SMILES: | Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C](C)(N)c6ccc(F)cc6)c3c2 | | InChi: | InChI=1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m0/s1 | | Synonyms: | (1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine | | Definition date: | 2023-07-14 | | Last modified: | 2024-07-29 | | Release date: | 2023-12-27 | | Identifier: | (1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine |
|
 | | VVI | | Name: | 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[5-bromanyl-6-(hydroxymethyl)-3-methoxy-pyridin-2-yl]urea | | Formula: | C21 H17 Br Cl2 N6 O4 | | SMILES: | COc1cc(Br)c(CO)nc1NC(=O)Nc2cc(O[CH](C)c3c(Cl)cncc3Cl)c(cn2)C#N | | InChi: | InChI=1S/C21H17BrCl2N6O4/c1-10(19-13(23)7-26-8-14(19)24)34-16-4-18(27-6-11(16)5-25)29-21(32)30-20-17(33-2)3-12(22)15(9-31)28-20/h3-4,6-8,10,31H,9H2,1-2H3,(H2,27,28,29,30,32)/t10-/m1/s1 | | Definition date: | 2023-08-22 | | Last modified: | 2024-07-26 | | Release date: | 2024-07-31 | | Identifier: | 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[5-bromanyl-6-(hydroxymethyl)-3-methoxy-pyridin-2-yl]urea |
|
