 | | UBM | | Name: | COENZYME F420-4 | | Formula: | C39 H50 N7 O24 P | | SMILES: | C1(NC(=O)N=C3C1=Cc2ccc(cc2N3CC(C(C(COP(=O)(O)OC(C)C(NC(C(=O)O)CCC(NC(C(O)=O)CCC(NC(C(=O)O)CCC(NC(C(O)=O)CCC(O)=O)=O)=O)=O)=O)O)O)O)O)=O | | InChi: | InChI=1S/C39H50N7O24P/c1-16(70-71(67,68)69-15-26(49)31(55)25(48)14-46-24-13-18(47)3-2-17(24)12-19-32(46)44-39(66)45-34(19)57)33(56)43-23(38(64)65)6-10-29(52)41-21(36(60)61)4-8-27(50)40-20(35(58)59)5-9-28(51)42-22(37(62)63)7-11-30(53)54/h2-3,12-13,16,20-23,25-26,31,47-49,55H,4-11,14-15H2,1H3,(H,40,50)(H,41,52)(H,42,51)(H,43,56)(H,53,54)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,67,68)(H,45,57,66)/t16-,20-,21-,22-,23-,25-,26+,31-/m0/s1 | | Synonyms: | (2~{S})-2-[[(4~{S})-5-oxidanyl-5-oxidanylidene-4-[[(4~{S})-5-oxidanyl-5-oxidanylidene-4-[[(4~{S})-5-oxidanyl-5-oxidanyl
idene-4-[[(2~{S})-2-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[8-oxidanyl-2,4-bis(oxidanylidene)-1~{H}-pyrim
ido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxypropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanedi
oic acid | | Definition date: | 2020-05-07 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | (3S,8S,13S,18S,21S,23R,26R,27S,28S)-23,26,27,28-tetrahydroxy-29-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-21-methyl-5,10,15,20-tetraoxo-22,24-dioxa-4,9,14,19-tetraaza-23-phosphanonacosane-1,3,8,13,18-pentacarboxylic acid 23-oxide (non-preferred name) |
|
 | | YED | | Name: | (3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone | | Formula: | C34 H51 N5 O7 | | SMILES: | O=C1C(NC(C(NC(C2N(C(C(N1)C(C)CC)=O)CCCC2)=O)CCCCCC(CC)(O)O)=O)Cc3c4c(n(c3)OC)cccc4 | | InChi: | InChI=1S/C34H51N5O7/c1-5-22(3)29-33(43)38-19-13-11-17-28(38)32(42)35-25(15-8-7-12-18-34(44,45)6-2)30(40)36-26(31(41)37-29)20-23-21-39(46-4)27-16-10-9-14-24(23)27/h9-10,14,16,21-22,25-26,28-29,44-45H,5-8,11-13,15,17-20H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t22-,25-,26-,28+,29-/m0/s1 | | Definition date: | 2021-02-23 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | (3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone |
|
 | | YEM | | Name: | N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}-1-methylazetidine-3-carboxamide | | Formula: | C23 H29 N5 O2 | | SMILES: | O=C(C1CN(C)C1)NC(CCCC)c2nc(cn2)c3c(nc4c(c3)cccc4)OC | | InChi: | InChI=1S/C23H29N5O2/c1-4-5-9-19(26-22(29)16-13-28(2)14-16)21-24-12-20(25-21)17-11-15-8-6-7-10-18(15)27-23(17)30-3/h6-8,10-12,16,19H,4-5,9,13-14H2,1-3H3,(H,24,25)(H,26,29)/t19-/m0/s1 | | Definition date: | 2021-02-23 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}-1-methylazetidine-3-carboxamide |
|
 | | YEV | | Name: | (2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}propanamide | | Formula: | C30 H33 N5 O3 | | SMILES: | C(NC(=O)C(C)c1c(nc2c1cc(O)cc2)C)(CCCC)c3nc(cn3)c4c(nc5c(c4)cccc5)OC | | InChi: | InChI=1S/C30H33N5O3/c1-5-6-10-25(34-29(37)17(2)27-18(3)32-24-13-12-20(36)15-21(24)27)28-31-16-26(33-28)22-14-19-9-7-8-11-23(19)35-30(22)38-4/h7-9,11-17,25,32,36H,5-6,10H2,1-4H3,(H,31,33)(H,34,37)/t17-,25+/m1/s1 | | Definition date: | 2021-02-23 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | (2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}propanamide |
|
 | | YG4 | | Name: | [(2~{R},3~{R},4~{R},5~{R})-5-(6-azanyl-7,8-dihydropurin-9-yl)-2-[[[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-methoxy-oxolan-3-yl] [(2~{R},3~{S},4~{R},5~{S})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Formula: | C31 H46 N12 O25 P4 | | SMILES: | CO[CH]1[CH](O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)N5CN(C)C6=C5N=C(N)NC6=O)O[CH]1N7CNc8c(N)ncnc78 | | InChi: | InChI=1S/C31H46N12O25P4/c1-40-10-43(25-16(40)26(49)39-30(33)38-25)28-20(48)18(46)12(64-28)6-61-70(53,54)67-72(57,58)68-71(55,56)62-7-13-21(22(59-2)29(65-13)42-9-36-15-23(32)34-8-35-24(15)42)66-69(51,52)60-5-11-17(45)19(47)27(63-11)41-4-3-14(44)37-31(41)50/h3-4,8,11-13,17-22,27-29,36,45-48H,5-7,9-10H2,1-2H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H2,32,34,35)(H,37,44,50)(H3,33,38,39,49)/t11-,12-,13-,17-,18-,19-,20-,21-,22-,27+,28-,29-/m1/s1 | | Definition date: | 2021-03-01 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | [(2~{R},3~{R},4~{R},5~{R})-5-(6-azanyl-7,8-dihydropurin-9-yl)-2-[[[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-methoxy-oxolan-3-yl] [(2~{R},3~{S},4~{R},5~{S})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
|
 | | XZ7 | | Name: | Runcaciguat | | Formula: | C23 H22 Cl2 F3 N O3 | | SMILES: | c2(c(Cl)ccc(C(CC(=O)O)C1CC1)c2)NC(C(c3ccc(Cl)cc3)C(C(F)(F)F)C)=O | | InChi: | InChI=1S/C23H22Cl2F3NO3/c1-12(23(26,27)28)21(14-4-7-16(24)8-5-14)22(32)29-19-10-15(6-9-18(19)25)17(11-20(30)31)13-2-3-13/h4-10,12-13,17,21H,2-3,11H2,1H3,(H,29,32)(H,30,31)/t12-,17+,21+/m1/s1 | | Synonyms: | (3S)-3-(4-chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino}phenyl)-3-cyclopropylpropanoic acid | | Definition date: | 2021-01-21 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | (3S)-3-(4-chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino}phenyl)-3-cyclopropylpropanoic acid |
|
 | | XNY | | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-3~{H}-imidazo[4,5-c]pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate | | Formula: | C11 H15 N4 O7 P | | SMILES: | c3cc2c(ncn2C1OC(C(C1O)O)COP(=O)(O)O)c(N)n3 | | InChi: | InChI=1S/C11H15N4O7P/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(17)8(16)6(22-11)3-21-23(18,19)20/h1-2,4,6,8-9,11,16-17H,3H2,(H2,12,13)(H2,18,19,20)/t6-,8-,9-,11-/m1/s1 | | Definition date: | 2020-12-22 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | 1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine |
|
 | | XOU | | Name: | (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid | | Formula: | C32 H30 N2 O4 S | | SMILES: | N(C(NC(CSCc1ccccc1)C(O)=O)=O)(Cc2ccc(C)cc2)C(=O)c4ccc(c3ccccc3)cc4 | | InChi: | InChI=1S/C32H30N2O4S/c1-23-12-14-24(15-13-23)20-34(30(35)28-18-16-27(17-19-28)26-10-6-3-7-11-26)32(38)33-29(31(36)37)22-39-21-25-8-4-2-5-9-25/h2-19,29H,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1 | | Definition date: | 2018-01-24 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | S-benzyl-N-{([1,1'-biphenyl]-4-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-L-cysteine |
|
 | | XOY | | Name: | (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid | | Formula: | C42 H40 Cl N3 O4 S | | SMILES: | c1cc(ccc1c2c(cccc2)CN3CCc4c(C3)ccc(c4)C(N(Cc5ccc(cc5)C)C(=O)NC(C(O)=O)CSCc6ccccc6)=O)Cl | | InChi: | InChI=1S/C42H40ClN3O4S/c1-29-11-13-30(14-12-29)24-46(42(50)44-39(41(48)49)28-51-27-31-7-3-2-4-8-31)40(47)34-15-16-35-25-45(22-21-33(35)23-34)26-36-9-5-6-10-38(36)32-17-19-37(43)20-18-32/h2-20,23,39H,21-22,24-28H2,1H3,(H,44,50)(H,48,49)/t39-/m0/s1 | | Definition date: | 2018-01-24 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | S-benzyl-N-({2-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carbonyl}[(4-methylphenyl)methyl]carbamoyl)-L-cysteine |
|
 | | WU7 | | Name: | (4S,7S,17Z)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphahexacos-17-en-1-aminium | | Formula: | C41 H82 N2 O6 P | | SMILES: | C(CCCCCCCCCC)CCC=[C@H]C(O)C(COP(OCC[N+](C)(C)C)(O)=O)NC(CCCCCCC[C@H]=CCCCCCCCC)=O | | InChi: | InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b21-20-,34-32+/t39-,40-/m0/s1 | | Synonyms: | N-oleoylsphingosine-1-phosphocholine | | Definition date: | 2020-11-13 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | (4S,7S,17Z)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphahexacos-17-en-1-aminium |
|
 | | WUA | | Name: | (4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium | | Formula: | C47 H96 N2 O6 P | | SMILES: | [N+](C)(CCOP(OCC(C(C=CCCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(O)=O)(C)C | | InChi: | InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p+1/b40-38+/t45-,46-/m0/s1 | | Synonyms: | N-lignoceroylsphingosine-1-phosphocholine | | Definition date: | 2020-11-13 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | (4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium |
|
 | | U7P | | Name: | (8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one | | Formula: | C24 H29 N O | | SMILES: | C35C2C(C)(C(c1cnccc1)=CC2)CCC3C4(C(=CC(=O)CC4)CC5)C | | InChi: | InChI=1S/C24H29NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13-15,19,21-22H,5-6,8-12H2,1-2H3/t19-,21-,22-,23-,24+/m0/s1 | | Synonyms: | 3-keto-delta4-abiraterone analog | | Definition date: | 2020-04-30 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | (8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one |
|
 | | U8J | | Name: | N-methyl-4-{[4-(1-propyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzamide | | Formula: | C20 H21 N7 O | | SMILES: | c1(ccc(C(=O)NC)cc1)Nc2nc(c3c(n2)ncc3)c4cn(CCC)nc4 | | InChi: | InChI=1S/C20H21N7O/c1-3-10-27-12-14(11-23-27)17-16-8-9-22-18(16)26-20(25-17)24-15-6-4-13(5-7-15)19(28)21-2/h4-9,11-12H,3,10H2,1-2H3,(H,21,28)(H2,22,24,25,26) | | Definition date: | 2020-05-04 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | N-methyl-4-{[4-(1-propyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzamide |
|
 | | U8P | | Name: | tert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoate | | Formula: | C27 H30 N8 O4 S | | SMILES: | c4c(c2nc(Nc1ccc(C(=O)OC(C)(C)C)cc1)nc3nccc23)cnn4C5(CN(C5)S(CC)(=O)=O)CC#N | | InChi: | InChI=1S/C27H30N8O4S/c1-5-40(37,38)34-16-27(17-34,11-12-28)35-15-19(14-30-35)22-21-10-13-29-23(21)33-25(32-22)31-20-8-6-18(7-9-20)24(36)39-26(2,3)4/h6-10,13-15H,5,11,16-17H2,1-4H3,(H2,29,31,32,33) | | Definition date: | 2020-05-04 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | tert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoate |
|
 | | WDY | | Name: | N-[3-(1H-pyrazol-3-yl)phenyl]-1H-indazole-7-carboxamide | | Formula: | C17 H13 N5 O | | SMILES: | n4ccc(c3cccc(NC(c1c2nncc2ccc1)=O)c3)n4 | | InChi: | InChI=1S/C17H13N5O/c23-17(14-6-2-4-12-10-19-22-16(12)14)20-13-5-1-3-11(9-13)15-7-8-18-21-15/h1-10H,(H,18,21)(H,19,22)(H,20,23) | | Definition date: | 2020-10-19 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | N-[3-(1H-pyrazol-3-yl)phenyl]-1H-indazole-7-carboxamide |
|
 | | WE1 | | Name: | 4-({[(2R)-2-methyl-2-(morpholin-4-yl)butyl]carbamoyl}amino)-N-(1,3-thiazol-2-yl)benzamide | | Formula: | C20 H27 N5 O3 S | | SMILES: | n3c(NC(c2ccc(NC(NCC(C)(CC)N1CCOCC1)=O)cc2)=O)scc3 | | InChi: | InChI=1S/C20H27N5O3S/c1-3-20(2,25-9-11-28-12-10-25)14-22-18(27)23-16-6-4-15(5-7-16)17(26)24-19-21-8-13-29-19/h4-8,13H,3,9-12,14H2,1-2H3,(H,21,24,26)(H2,22,23,27)/t20-/m1/s1 | | Definition date: | 2020-10-19 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | 4-({[(2R)-2-methyl-2-(morpholin-4-yl)butyl]carbamoyl}amino)-N-(1,3-thiazol-2-yl)benzamide |
|
 | | WG7 | | Name: | (3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}propyl)phosphonic acid | | Formula: | C10 H15 N4 O4 P | | SMILES: | C(CCNCc2cnc1C(NC=Nc12)=O)P(O)(O)=O | | InChi: | InChI=1S/C10H15N4O4P/c15-10-9-8(13-6-14-10)7(5-12-9)4-11-2-1-3-19(16,17)18/h5-6,11-12H,1-4H2,(H,13,14,15)(H2,16,17,18) | | Definition date: | 2020-10-29 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | (3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}propyl)phosphonic acid |
|
 | | R4Z | | Name: | 6-ethyl-1-oxidanylidene-indene-4-carboxylic acid | | Formula: | C12 H10 O3 | | SMILES: | CCc1cc(C(O)=O)c2C=CC(=O)c2c1 | | InChi: | InChI=1S/C12H10O3/c1-2-7-5-9-8(3-4-11(9)13)10(6-7)12(14)15/h3-6H,2H2,1H3,(H,14,15) | | Definition date: | 2020-09-02 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | 6-ethyl-1-oxidanylidene-indene-4-carboxylic acid |
|
 | | TLW | | Name: | (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid | | Formula: | C8 H14 O7 | | SMILES: | OC[CH](O)[CH]1O[CH](C[CH](O)[CH]1O)C(O)=O | | InChi: | InChI=1S/C8H14O7/c9-2-4(11)7-6(12)3(10)1-5(15-7)8(13)14/h3-7,9-12H,1-2H2,(H,13,14)/t3-,4-,5-,6-,7-/m1/s1 | | Definition date: | 2021-01-11 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid |
|
 | | QHJ | | Name: | (R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid | | Formula: | C42 H46 Cl N3 O6 S | | SMILES: | N(C(c4cc3c(CN(Cc2c(c1ccc(cc1)Cl)cccc2)CC3)cc4)=O)(Cc5ccc(cc5)C)C(=O)NC(CS(=O)(=O)CC6CCCCC6)C(O)=O | | InChi: | InChI=1S/C42H46ClN3O6S/c1-29-11-13-30(14-12-29)24-46(42(50)44-39(41(48)49)28-53(51,52)27-31-7-3-2-4-8-31)40(47)34-15-16-35-25-45(22-21-33(35)23-34)26-36-9-5-6-10-38(36)32-17-19-37(43)20-18-32/h5-6,9-20,23,31,39H,2-4,7-8,21-22,24-28H2,1H3,(H,44,50)(H,48,49)/t39-/m0/s1 | | Definition date: | 2019-11-04 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | N-({2-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carbonyl}[(4-methylphenyl)methyl]carbamoyl)-3-[(cyclohexylmethyl)sulfonyl]-L-alanine |
|
 | | QHP | | Name: | (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid | | Formula: | C36 H40 N2 O6 S | | SMILES: | c6ccc(c5ccc(C(N(C(=O)NC(CS(CC23CC1CC(CC(C1)C2)C3)(=O)=O)C(O)=O)Cc4ccc(C)cc4)=O)cc5)cc6 | | InChi: | InChI=1S/C36H40N2O6S/c1-24-7-9-25(10-8-24)21-38(33(39)31-13-11-30(12-14-31)29-5-3-2-4-6-29)35(42)37-32(34(40)41)22-45(43,44)23-36-18-26-15-27(19-36)17-28(16-26)20-36/h2-14,26-28,32H,15-23H2,1H3,(H,37,42)(H,40,41)/t26-,27+,28-,32-,36-/m0/s1 | | Definition date: | 2019-11-04 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | N-{([1,1'-biphenyl]-4-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-3-({[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}sulfonyl)-L-alanine |
|
 | | QHS | | Name: | (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid | | Formula: | C32 H36 N2 O6 S | | SMILES: | N(C(CS(CC1CCCCC1)(=O)=O)C(O)=O)C(=O)N(C(c2ccc(cc2)c3ccccc3)=O)Cc4ccc(cc4)C | | InChi: | InChI=1S/C32H36N2O6S/c1-23-12-14-24(15-13-23)20-34(30(35)28-18-16-27(17-19-28)26-10-6-3-7-11-26)32(38)33-29(31(36)37)22-41(39,40)21-25-8-4-2-5-9-25/h3,6-7,10-19,25,29H,2,4-5,8-9,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1 | | Definition date: | 2019-11-04 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | N-{([1,1'-biphenyl]-4-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-3-[(cyclohexylmethyl)sulfonyl]-L-alanine |
|
 | | QHV | | Name: | (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid | | Formula: | C44 H37 Cl N2 O4 S | | SMILES: | N(C(C(O)=O)CSCc1ccccc1)C(N(C(c5ccc(c4cc(c3ccccc3c2ccc(Cl)cc2)ccc4)cc5)=O)Cc6ccc(cc6)C)=O | | InChi: | InChI=1S/C44H37ClN2O4S/c1-30-14-16-31(17-15-30)27-47(44(51)46-41(43(49)50)29-52-28-32-8-3-2-4-9-32)42(48)35-20-18-33(19-21-35)36-10-7-11-37(26-36)40-13-6-5-12-39(40)34-22-24-38(45)25-23-34/h2-26,41H,27-29H2,1H3,(H,46,51)(H,49,50)/t41-/m0/s1 | | Definition date: | 2019-11-04 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | S-benzyl-N-{(1~4~-chloro[1~1~,2~1~:2~2~,3~1~:3~3~,4~1~-quaterphenyl]-4~4~-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-L-cysteine |
|
 | | TQN | | Name: | [(3~{R})-1-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]oxymethyl]-5-oxidanyl-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-2-phosphonooxy-oxan-3-yl]amino]-1-oxidanylidene-tetradecan-3-yl] hexadecanoate | | Formula: | C110 H208 N2 O26 P2 | | SMILES: | CCCCCCCCCCCCCCCC(=O)O[CH](CCCCCCCCCCC)CC(=O)N[CH]1[CH](O[CH](CO[CH]2O[CH](CO)[CH](O[P](O)(O)=O)[CH](OC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[CH]2NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[CH](O)[CH]1OC(=O)C[CH](O)CCCCCCCCCCC)O[P](O)(O)=O | | InChi: | InChI=1S/C110H208N2O26P2/c1-8-15-22-29-36-43-45-46-48-55-62-68-75-82-98(117)130-91(78-71-64-57-50-39-32-25-18-11-4)85-96(115)111-103-107(135-101(120)84-90(114)77-70-63-56-49-38-31-24-17-10-3)105(122)95(134-110(103)138-140(126,127)128)89-129-109-104(112-97(116)86-92(79-72-65-58-51-40-33-26-19-12-5)131-99(118)81-74-67-60-53-42-35-28-21-14-7)108(106(94(88-113)133-109)137-139(123,124)125)136-102(121)87-93(80-73-66-59-52-41-34-27-20-13-6)132-100(119)83-76-69-61-54-47-44-37-30-23-16-9-2/h90-95,103-110,113-114,122H,8-89H2,1-7H3,(H,111,115)(H,112,116)(H2,123,124,125)(H2,126,127,128)/t90-,91-,92-,93-,94-,95-,103-,104-,105-,106-,107-,108-,109-,110-/m1/s1 | | Definition date: | 2021-01-11 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | [(3~{R})-1-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]oxymethyl]-5-oxidanyl-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-2-phosphonooxy-oxan-3-yl]amino]-1-oxidanylidene-tetradecan-3-yl] hexadecanoate |
|
 | | QLB | | Name: | 2-[2-(2-octoxyethoxy)ethoxy]ethanol | | Formula: | C14 H30 O4 | | SMILES: | CCCCCCCCOCCOCCOCCO | | InChi: | InChI=1S/C14H30O4/c1-2-3-4-5-6-7-9-16-11-13-18-14-12-17-10-8-15/h15H,2-14H2,1H3 | | Definition date: | 2020-06-24 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | 2-[2-(2-octoxyethoxy)ethoxy]ethanol |
|
