 | | P8F | | Name: | Pentacycline | | Formula: | C29 H30 F N3 O7 | | SMILES: | CN(C)[CH]1[CH]2C[CH]3Cc4cc5ccc(CN6CC(F)C6)cc5c(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O | | InChi: | InChI=1S/C29H30FN3O7/c1-32(2)22-18-8-15-7-14-6-13-4-3-12(9-33-10-16(30)11-33)5-17(13)23(34)19(14)24(35)20(15)26(37)29(18,40)27(38)21(25(22)36)28(31)39/h3-6,15-16,18,22,34,36-37,40H,7-11H2,1-2H3,(H2,31,39)/t15-,18-,22-,29-/m0/s1 | | Synonyms: | (4S,4aS,5aR,14aS)-4-(dimethylamino)-10-[(3-fluoranylazetidin-1-yl)methyl]-3,12,14,14a-tetrakis(oxidanyl)-1,13-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide | | Definition date: | 2023-02-09 | | Last modified: | 2023-07-25 | | Release date: | 2023-07-26 | | Identifier: | (4~{S},4~{a}~{S},5~{a}~{R},14~{a}~{S})-4-(dimethylamino)-10-[(3-fluoranylazetidin-1-yl)methyl]-3,12,14,14~{a}-tetrakis(oxidanyl)-1,13-bis(oxidanylidene)-4~{a},5,5~{a},6-tetrahydro-4~{H}-pentacene-2-carboxamide |
|
 | | X5T | | Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]pyrazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Formula: | C37 H49 N9 O16 P2 | | SMILES: | COCCO[CH]1CC[CH](CC1)NC2=CC(=O)N(C)c3ccc(cc23)c4cnn(c4)[CH]5O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)[CH](O)[CH]5O | | InChi: | InChI=1S/C37H49N9O16P2/c1-44-25-8-3-19(11-23(25)24(12-28(44)47)43-21-4-6-22(7-5-21)57-10-9-56-2)20-13-42-46(14-20)37-33(51)31(49)27(61-37)16-59-64(54,55)62-63(52,53)58-15-26-30(48)32(50)36(60-26)45-18-41-29-34(38)39-17-40-35(29)45/h3,8,11-14,17-18,21-22,26-27,30-33,36-37,43,48-51H,4-7,9-10,15-16H2,1-2H3,(H,52,53)(H,54,55)(H2,38,39,40)/t21-,22-,26-,27-,30-,31-,32-,33-,36-,37-/m1/s1 | | Definition date: | 2023-06-01 | | Last modified: | 2023-07-21 | | Release date: | 2023-07-26 | | 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~{R},3~{S},4~{R},5~{R})-5-[4-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]pyrazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
|
 | | YHB | | Name: | N-(2-{4-[(6M)-3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}pyridine-4-carbonyl)-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide | | Formula: | C43 H50 N10 O5 S | | SMILES: | Cc1ncsc1c1ccc(cc1)C(C)NC(=O)C1CC(O)CN1C(=O)C(NC(=O)c1ccnc(c1)N1CCN(CC1)c1cc(nnc1N)c1ccccc1O)C(C)(C)C | | InChi: | InChI=1S/C43H50N10O5S/c1-25(27-10-12-28(13-11-27)37-26(2)46-24-59-37)47-41(57)34-21-30(54)23-53(34)42(58)38(43(3,4)5)48-40(56)29-14-15-45-36(20-29)52-18-16-51(17-19-52)33-22-32(49-50-39(33)44)31-8-6-7-9-35(31)55/h6-15,20,22,24-25,30,34,38,54-55H,16-19,21,23H2,1-5H3,(H2,44,50)(H,47,57)(H,48,56)/t25-,30+,34-,38+/m0/s1 | | Definition date: | 2023-02-03 | | Last modified: | 2023-07-21 | | Release date: | 2023-07-26 | | Identifier: | N-(2-{4-[(6M)-3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}pyridine-4-carbonyl)-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide |
|
 | | O5F | | Name: | (2P)-2-(isoquinolin-4-yl)-1-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide | | Formula: | C34 H31 N5 O2 | | SMILES: | CC(NC(=O)c1cccc2nc(c3cncc4ccccc43)n(CCCC(=O)NC)c12)c1cc2ccccc2cc1 | | InChi: | InChI=1S/C34H31N5O2/c1-22(24-17-16-23-9-3-4-10-25(23)19-24)37-34(41)28-13-7-14-30-32(28)39(18-8-15-31(40)35-2)33(38-30)29-21-36-20-26-11-5-6-12-27(26)29/h3-7,9-14,16-17,19-22H,8,15,18H2,1-2H3,(H,35,40)(H,37,41)/t22-/m0/s1 | | Definition date: | 2022-04-22 | | Last modified: | 2023-07-21 | | Release date: | 2023-07-26 | | Identifier: | (2P)-2-(isoquinolin-4-yl)-1-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide |
|
 | | O5O | | Name: | (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide | | Formula: | C34 H32 F3 N5 O2 | | SMILES: | FC(F)(F)c1ccc(cc1)C(CCC)NC(=O)c1cccc2nc(c3cncc4ccccc43)n(c12)C1CC(C1)C(=O)NC | | InChi: | InChI=1S/C34H32F3N5O2/c1-3-7-28(20-12-14-23(15-13-20)34(35,36)37)41-33(44)26-10-6-11-29-30(26)42(24-16-22(17-24)32(43)38-2)31(40-29)27-19-39-18-21-8-4-5-9-25(21)27/h4-6,8-15,18-19,22,24,28H,3,7,16-17H2,1-2H3,(H,38,43)(H,41,44)/t22-,24+,28-/m0/s1 | | Definition date: | 2022-04-22 | | Last modified: | 2023-07-21 | | Release date: | 2023-07-26 | | Identifier: | (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide |
|
 | | O69 | | Name: | (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide | | Formula: | C35 H31 N5 O2 | | SMILES: | CNC(=O)C1CC(C1)n1c2c(cccc2nc1c1cncc2ccccc21)C(=O)NC(C)c1cc2ccccc2cc1 | | InChi: | InChI=1S/C35H31N5O2/c1-21(23-15-14-22-8-3-4-9-24(22)16-23)38-35(42)29-12-7-13-31-32(29)40(27-17-26(18-27)34(41)36-2)33(39-31)30-20-37-19-25-10-5-6-11-28(25)30/h3-16,19-21,26-27H,17-18H2,1-2H3,(H,36,41)(H,38,42)/t21-,26-,27+/m0/s1 | | Definition date: | 2022-04-25 | | Last modified: | 2023-07-21 | | Release date: | 2023-07-26 | | Identifier: | (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide |
|
 | | PJI | | Name: | ~{N}-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-6-[3,3-dimethyl-2-[(~{E})-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]indol-1-ium-1-yl]hexanamide | | Formula: | C40 H57 Cl N3 O3 | | SMILES: | CN1c2ccccc2C(C)(C)C1=CC=CC3=[N+](CCCCCC(=O)NCCOCCOCCCCCCCl)c4ccccc4C3(C)C | | InChi: | InChI=1S/C40H56ClN3O3/c1-39(2)32-18-10-12-20-34(32)43(5)36(39)22-17-23-37-40(3,4)33-19-11-13-21-35(33)44(37)27-15-8-9-24-38(45)42-26-29-47-31-30-46-28-16-7-6-14-25-41/h10-13,17-23H,6-9,14-16,24-31H2,1-5H3/p+1 | | Definition date: | 2022-10-04 | | Last modified: | 2023-07-21 | | Release date: | 2023-07-26 | | Identifier: | ~{N}-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-6-[3,3-dimethyl-2-[(~{E})-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]indol-1-ium-1-yl]hexanamide |
|
 | | KYL | | Name: | (1~{R})-1-[[4-[5-[[(1~{R})-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]-2-methoxy-phenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinoline | | Formula: | C39 H46 N2 O6 | | SMILES: | COc1ccc(C[CH]2N(C)CCc3cc(OC)c(OC)cc23)cc1Oc4ccc(C[CH]5N(C)CCc6cc(OC)c(OC)cc56)cc4 | | InChi: | InChI=1S/C39H46N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-13,20-24,32-33H,14-19H2,1-7H3/t32-,33-/m1/s1 | | Definition date: | 2022-10-28 | | Last modified: | 2023-07-21 | | Release date: | 2023-07-26 | | Identifier: | (1~{R})-1-[[4-[5-[[(1~{R})-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]-2-methoxy-phenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinoline |
|
 | | UI0 | | Name: | (2R)-2-[(3S,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-4-(prop-2-en-1-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate | | Formula: | C40 H46 F N5 O8 | | SMILES: | CC(COC(=O)Nc1cc2ccccc2cn1)C1OC(=O)C2CCCN2C(=O)c2nc(oc2)CC(F)CC(O)C=C(C)C=CCNC(=O)C=CC1CC=C | | InChi: | InChI=1S/C40H46FN5O8/c1-4-9-27-14-15-35(48)42-16-7-10-25(2)18-31(47)20-30(41)21-36-44-32(24-52-36)38(49)46-17-8-13-33(46)39(50)54-37(27)26(3)23-53-40(51)45-34-19-28-11-5-6-12-29(28)22-43-34/h4-7,10-12,14-15,18-19,22,24,26-27,30-31,33,37,47H,1,8-9,13,16-17,20-21,23H2,2-3H3,(H,42,48)(H,43,45,51)/b10-7+,15-14+,25-18+/t26-,27-,30-,31-,33-,37-/m1/s1 | | Definition date: | 2022-08-18 | | Last modified: | 2023-06-23 | | Release date: | 2023-06-28 | | Identifier: | (2R)-2-[(3S,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-4-(prop-2-en-1-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate |
|
 | | UIU | | Name: | N-acetyl-L-tyrosyl-N-[(3M)-3-(1-{4-[(3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-4-ethyl-7-fluoro-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}dodecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-1(4H)-yl]butyl}-1H-1,2,3-triazol-4-yl)phenyl]-L-methioninamide | | Formula: | C59 H85 F N8 O14 S | | SMILES: | Oc1ccc(cc1)CC(NC(C)=O)C(=O)NC(CCSC)C(=O)Nc1cccc(c1)c1cn(nn1)CCCCN1C(=O)OC2(C)C(OC(=O)C(C)(F)C(=O)C(C)C(OC3OC(C)CC(N(C)C)C3O)C(C)(OC)CC(C)C(=O)C(C)C12)CC | | InChi: | InChI=1S/C59H85FN8O14S/c1-14-46-59(9)49(35(4)47(71)33(2)31-57(7,78-12)51(36(5)50(73)58(8,60)55(76)80-46)81-54-48(72)45(66(10)11)28-34(3)79-54)68(56(77)82-59)26-16-15-25-67-32-44(64-65-67)39-18-17-19-40(30-39)62-52(74)42(24-27-83-13)63-53(75)43(61-37(6)69)29-38-20-22-41(70)23-21-38/h17-23,30,32-36,42-43,45-46,48-49,51,54,70,72H,14-16,24-29,31H2,1-13H3,(H,61,69)(H,62,74)(H,63,75)/t33-,34-,35+,36+,42+,43+,45+,46-,48-,49-,51-,54+,57-,58+,59-/m1/s1 | | Synonyms: | L-linker solithromycin conjugate | | Definition date: | 2022-08-19 | | Last modified: | 2023-06-23 | | Release date: | 2023-06-28 | | Identifier: | N-acetyl-L-tyrosyl-N-[(3M)-3-(1-{4-[(3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-4-ethyl-7-fluoro-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}dodecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-1(4H)-yl]butyl}-1H-1,2,3-triazol-4-yl)phenyl]-L-methioninamide |
|
 | | USL | | Name: | 3-carboxy-1-cyclopropyl-6-fluoro-7-(4-beta-D-glucopyranuronosyl-3,4-dihydropyrazin-1(2H)-yl)-4-oxo-1,4-dihydroquinoline | | Formula: | C23 H24 F N3 O9 | | SMILES: | O=C(O)C1=CN(C2CC2)c2cc(c(F)cc2C1=O)N1CCN(C=C1)C1OC(C(O)C(O)C1O)C(=O)O | | InChi: | InChI=1S/C23H24FN3O9/c24-13-7-11-14(27(10-1-2-10)9-12(16(11)28)22(32)33)8-15(13)25-3-5-26(6-4-25)21-19(31)17(29)18(30)20(36-21)23(34)35/h3,5,7-10,17-21,29-31H,1-2,4,6H2,(H,32,33)(H,34,35)/t17-,18-,19+,20-,21+/m0/s1 | | Definition date: | 2022-08-24 | | Last modified: | 2023-06-16 | | Release date: | 2023-06-21 | | Identifier: | 3-carboxy-1-cyclopropyl-6-fluoro-7-(4-beta-D-glucopyranuronosyl-3,4-dihydropyrazin-1(2H)-yl)-4-oxo-1,4-dihydroquinoline |
|
 | | LQX | | Name: | 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide | | Formula: | C23 H26 N6 O4 S2 | | SMILES: | Cn1nc(C)cc1CN2C(=O)N(Cc3sc(C)nc3)C(=O)c4cc(ccc24)[S](=O)(=O)NC5(C)CC5 | | InChi: | InChI=1S/C23H26N6O4S2/c1-14-9-16(27(4)25-14)12-28-20-6-5-18(35(32,33)26-23(3)7-8-23)10-19(20)21(30)29(22(28)31)13-17-11-24-15(2)34-17/h5-6,9-11,26H,7-8,12-13H2,1-4H3 | | Definition date: | 2022-07-11 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 1-[(2,5-dimethylpyrazol-3-yl)methyl]-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide |
|
 | | VMZ | | Name: | 1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]ethanone | | Formula: | C27 H33 Cl N6 O | | SMILES: | CC(=O)N1CCN(CC1)c2ccc3c(NCCN)nc(nc3c2)C4(CCCC4)c5ccc(Cl)cc5 | | InChi: | InChI=1S/C27H33ClN6O/c1-19(35)33-14-16-34(17-15-33)22-8-9-23-24(18-22)31-26(32-25(23)30-13-12-29)27(10-2-3-11-27)20-4-6-21(28)7-5-20/h4-9,18H,2-3,10-17,29H2,1H3,(H,30,31,32) | | Definition date: | 2023-03-20 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]ethanone |
|
 | | RBR | | Name: | rocuronium | | Formula: | C32 H53 N2 O4 | | SMILES: | C=CC[N+]1(CCCC1)C1CC2C3CCC4CC(O)C(CC4(C)C3CCC2(C)C1OC(C)=O)N1CCOCC1 | | InChi: | InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1 | | Definition date: | 2022-10-17 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | 17alpha-(acetyloxy)-3alpha-hydroxy-2beta-(morpholin-4-yl)-16alpha-[1-(prop-2-en-1-yl)pyrrolidin-1-ium-1-yl]-5beta,8alpha,14beta-androstane |
|
 | | H4I | | Name: | 2,4-difluoro-N-(1-((4-(trifluoromethyl)benzyl)sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide | | Formula: | C23 H19 F5 N2 O4 S2 | | SMILES: | Fc1ccc(c(F)c1)[S](=O)(=O)Nc2ccc3CCCN(c3c2)[S](=O)(=O)Cc4ccc(cc4)C(F)(F)F | | InChi: | InChI=1S/C23H19F5N2O4S2/c24-18-8-10-22(20(25)12-18)36(33,34)29-19-9-5-16-2-1-11-30(21(16)13-19)35(31,32)14-15-3-6-17(7-4-15)23(26,27)28/h3-10,12-13,29H,1-2,11,14H2 | | Definition date: | 2022-05-20 | | Last modified: | 2023-05-26 | | Release date: | 2023-05-31 | | Identifier: | 2,4-bis(fluoranyl)-~{N}-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-2~{H}-quinolin-7-yl]benzenesulfonamide |
|
 | | VF8 | | Name: | (3R,6R,7S,8E,11S,12R,22S)-6'-chloro-7-methoxy-11,12-dimethyl-13,13-dioxo-spiro[20-oxa-13-gamma6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-tetralin]-15-one | | Formula: | C33 H41 Cl N2 O5 S | | SMILES: | CO[CH]1C=CC[CH](C)[CH](C)[S](=O)(=O)NC(=O)c2ccc3OC[C]4(CCCc5cc(Cl)ccc45)C[N](C[CH]6CC[CH]16)c3c2 | | InChi: | InChI=1S/C33H41ClN2O5S/c1-21-6-4-8-30(40-3)27-12-9-25(27)18-36-19-33(15-5-7-23-16-26(34)11-13-28(23)33)20-41-31-14-10-24(17-29(31)36)32(37)35-42(38,39)22(21)2/h4,8,10-11,13-14,16-17,21-22,25,27,30H,5-7,9,12,15,18-20H2,1-3H3,(H,35,37)/b8-4+/t21-,22+,25-,27+,30-,33-/m0/s1 | | Definition date: | 2021-05-13 | | Last modified: | 2023-05-19 | | Release date: | 2023-05-24 |
|
 | | VUF | | Name: | 1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclohexyl]quinazolin-7-yl]piperazin-1-yl]ethanone | | Formula: | C28 H35 Cl N6 O | | SMILES: | CC(=O)N1CCN(CC1)c2ccc3c(NCCN)nc(nc3c2)C4(CCCCC4)c5ccc(Cl)cc5 | | InChi: | InChI=1S/C28H35ClN6O/c1-20(36)34-15-17-35(18-16-34)23-9-10-24-25(19-23)32-27(33-26(24)31-14-13-30)28(11-3-2-4-12-28)21-5-7-22(29)8-6-21/h5-10,19H,2-4,11-18,30H2,1H3,(H,31,32,33) | | Definition date: | 2023-04-05 | | Last modified: | 2023-05-19 | | Release date: | 2023-05-24 | | Identifier: | 1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclohexyl]quinazolin-7-yl]piperazin-1-yl]ethanone |
|
 | | VY3 | | Name: | ~{N}-[2-[2-[2-[2-[2-[2-[3-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide | | Formula: | C42 H62 Cl N7 O8 | | SMILES: | CC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N1CCN(CC1)c2ccc3c(NCCN)nc(nc3c2)C4(CCCC4)c5ccc(Cl)cc5 | | InChi: | InChI=1S/C42H62ClN7O8/c1-33(51)45-15-21-54-23-25-56-27-29-58-31-30-57-28-26-55-24-22-53-20-10-39(52)50-18-16-49(17-19-50)36-8-9-37-38(32-36)47-41(48-40(37)46-14-13-44)42(11-2-3-12-42)34-4-6-35(43)7-5-34/h4-9,32H,2-3,10-31,44H2,1H3,(H,45,51)(H,46,47,48) | | Definition date: | 2023-04-12 | | Last modified: | 2023-05-19 | | Release date: | 2023-05-24 | | Identifier: | ~{N}-[2-[2-[2-[2-[2-[2-[3-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide |
|
 | | R25 | | Name: | propan-2-yl 2-[[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | | Formula: | C29 H34 N6 O3 | | SMILES: | COc1cc(ccc1Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)N5CCC(N)CC5 | | InChi: | InChI=1S/C29H34N6O3/c1-18(2)38-28(36)22-16-31-29(33-27(22)23-17-34(3)25-8-6-5-7-21(23)25)32-24-10-9-20(15-26(24)37-4)35-13-11-19(30)12-14-35/h5-10,15-19H,11-14,30H2,1-4H3,(H,31,32,33) | | Definition date: | 2020-08-26 | | Last modified: | 2023-04-28 | | Release date: | 2023-05-03 | | Identifier: | propan-2-yl 2-[[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate |
|
 | | OJU | | Name: | 2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxyethyl-[3-(2-chloranylethanoylamino)propyl]-dimethyl-azanium | | Formula: | C18 H33 Cl N5 O12 P2 | | SMILES: | C[N+](C)(CCCNC(=O)CCl)CCO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O)N2C=CC(=NC2=O)N | | InChi: | InChI=1S/C18H32ClN5O12P2/c1-24(2,7-3-5-21-14(25)10-19)8-9-33-37(29,30)36-38(31,32)34-11-12-15(26)16(27)17(35-12)23-6-4-13(20)22-18(23)28/h4,6,12,15-17,26-27H,3,5,7-11H2,1-2H3,(H4-,20,21,22,25,28,29,30,31,32)/p+1 | | Synonyms: | Cytidine-diphosphate with a thiol-reactive chloroacetamide (cross-linker) | | Definition date: | 2022-09-13 | | Last modified: | 2023-04-07 | | Release date: | 2023-04-12 | | Identifier: | 2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxyethyl-[3-(2-chloranylethanoylamino)propyl]-dimethyl-azanium |
|
 | | AI4 | | Name: | 4-[1-[3-[4-[(4-fluoranyl-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-quinazolin-7-yl]oxypropyl]piperidin-4-yl]benzamide | | Formula: | C33 H34 F N5 O4 | | SMILES: | COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN5CCC(CC5)c6ccc(cc6)C(N)=O | | InChi: | InChI=1S/C33H34FN5O4/c1-20-16-24-26(38-20)8-9-28(31(24)34)43-33-25-17-29(41-2)30(18-27(25)36-19-37-33)42-15-3-12-39-13-10-22(11-14-39)21-4-6-23(7-5-21)32(35)40/h4-9,16-19,22,38H,3,10-15H2,1-2H3,(H2,35,40) | | Definition date: | 2022-03-16 | | Last modified: | 2023-04-07 | | Release date: | 2023-04-12 | | Identifier: | 4-[1-[3-[4-[(4-fluoranyl-2-methyl-1~{H}-indol-5-yl)oxy]-6-methoxy-quinazolin-7-yl]oxypropyl]piperidin-4-yl]benzamide |
|
 | | F4I | | Name: | (2~{S})-2-[[(2~{S})-2-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[2,4,8-tris(oxidanylidene)-1,9-dihydropyrimido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxypropanoyl]amino]pentanedioic acid | | Formula: | C24 H29 N4 O15 P | | SMILES: | O=C(O)C(CCC(=O)O)NC(=O)C(C)OP(=O)(O)OCC(O)C(O)C(O)CN1C=2NC(=O)NC(=O)C=2C=C2C=CC(=O)C=C21 | | InChi: | InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/t10-,14-,16-,17+,19-/m0/s1 | | Synonyms: | Coeznyme F420-1 | | Definition date: | 2020-02-19 | | Last modified: | 2023-04-07 | | Release date: | 2023-04-12 | | Identifier: | (2S)-2-[(2S)-2-{[(R)-hydroxy({(2R,3S,4S)-2,3,4-trihydroxy-5-[(5aP)-2,4,8-trioxo-1,3,4,8-tetrahydropyrimido[4,5-b]quinolin-10(2H)-yl]pentyl}oxy)phosphoryl]oxy}propanamido]pentanedioic acid (non-preferred name) |
|
 | | Y1O | | Name: | methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate | | Formula: | C22 H25 Cl F N7 O4 | | SMILES: | Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)OC)CNC | | InChi: | InChI=1S/C22H25ClFN7O4/c1-27-9-11-3-5-13-16(7-11)31(22(34)35-2)17(10-28-21(25)26)18(13)30-20(33)19(32)29-12-4-6-14(23)15(24)8-12/h3-8,17-18,27H,9-10H2,1-2H3,(H,29,32)(H,30,33)(H4,25,26,28)/t17-,18+/m1/s1 | | Definition date: | 2022-12-27 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate |
|
 | | Y1T | | Name: | (pentafluorophenyl)methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate | | Formula: | C28 H24 Cl F6 N7 O4 | | SMILES: | Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)OCc1c(F)c(F)c(F)c(F)c1F)CNC | | InChi: | InChI=1S/C28H24ClF6N7O4/c1-38-8-11-2-4-13-17(6-11)42(28(45)46-10-14-19(31)21(33)23(35)22(34)20(14)32)18(9-39-27(36)37)24(13)41-26(44)25(43)40-12-3-5-15(29)16(30)7-12/h2-7,18,24,38H,8-10H2,1H3,(H,40,43)(H,41,44)(H4,36,37,39)/t18-,24+/m1/s1 | | Definition date: | 2022-12-27 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | (pentafluorophenyl)methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate |
|
 | | Y1X | | Name: | ethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate | | Formula: | C23 H27 Cl F N7 O4 | | SMILES: | Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)OCC)CNC | | InChi: | InChI=1S/C23H27ClFN7O4/c1-3-36-23(35)32-17-8-12(10-28-2)4-6-14(17)19(18(32)11-29-22(26)27)31-21(34)20(33)30-13-5-7-15(24)16(25)9-13/h4-9,18-19,28H,3,10-11H2,1-2H3,(H,30,33)(H,31,34)(H4,26,27,29)/t18-,19+/m1/s1 | | Definition date: | 2022-12-27 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | ethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate |
|
