 | | XEY | | Name: | 2-[3-(3,5-dichlorophenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile | | Formula: | C23 H13 Cl2 N3 O | | SMILES: | c1(cc(cc(c1)C4=CC(c2ccccc2C#N)=CN(c3cccnc3)C4=O)Cl)Cl | | InChi: | InChI=1S/C23H13Cl2N3O/c24-18-8-16(9-19(25)11-18)22-10-17(21-6-2-1-4-15(21)12-26)14-28(23(22)29)20-5-3-7-27-13-20/h1-11,13-14H | | Definition date: | 2020-12-15 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | 2-[3-(3,5-dichlorophenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile |
|
 | | XF1 | | Name: | 2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile | | Formula: | C26 H20 Cl N3 O2 | | SMILES: | C2=C(c1c(C#N)cccc1)C=C(C(=O)N2c3cccnc3)c4cc(cc(OCCC)c4)Cl | | InChi: | InChI=1S/C26H20ClN3O2/c1-2-10-32-23-12-19(11-21(27)14-23)25-13-20(24-8-4-3-6-18(24)15-28)17-30(26(25)31)22-7-5-9-29-16-22/h3-9,11-14,16-17H,2,10H2,1H3 | | Definition date: | 2020-12-15 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | 2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile |
|
 | | XFD | | Name: | 2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}benzonitrile | | Formula: | C27 H20 Cl N3 O2 | | SMILES: | c1(c(cccc1)C#N)C5=CN(c2cnccc2)C(C(c3cc(cc(c3)OCC4CC4)Cl)=C5)=O | | InChi: | InChI=1S/C27H20ClN3O2/c28-22-10-20(11-24(13-22)33-17-18-7-8-18)26-12-21(25-6-2-1-4-19(25)14-29)16-31(27(26)32)23-5-3-9-30-15-23/h1-6,9-13,15-16,18H,7-8,17H2 | | Definition date: | 2020-12-15 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | 2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}benzonitrile |
|
 | | XB7 | | Name: | 1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine | | Formula: | C28 H31 F N4 O | | SMILES: | COc1ccc(cc1)CCN2CCC(CC2)Nc4n(c3c(cccc3)n4)Cc5ccc(cc5)F | | InChi: | InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31) | | Definition date: | 2020-12-08 | | Last modified: | 2021-02-19 | | Release date: | 2021-02-24 | | Identifier: | 1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine |
|
 | | U4V | | Name: | 3'-deoxy-3'-(4-{[(4-sulfamoylphenyl)amino]methyl}-1H-1,2,3-triazol-1-yl)thymidine | | Formula: | C19 H23 N7 O6 S | | SMILES: | c1(S(=O)(=O)N)ccc(cc1)NCc4nnn(C3CC(N2C=C(C(=O)NC2=O)C)OC3CO)c4 | | InChi: | InChI=1S/C19H23N7O6S/c1-11-8-25(19(29)22-18(11)28)17-6-15(16(10-27)32-17)26-9-13(23-24-26)7-21-12-2-4-14(5-3-12)33(20,30)31/h2-5,8-9,15-17,21,27H,6-7,10H2,1H3,(H2,20,30,31)(H,22,28,29)/t15-,16+,17+/m0/s1 | | Definition date: | 2020-04-21 | | Last modified: | 2021-02-19 | | Release date: | 2021-02-24 | | Identifier: | 3'-deoxy-3'-(4-{[(4-sulfamoylphenyl)amino]methyl}-1H-1,2,3-triazol-1-yl)thymidine |
|
 | | R2Q | | Name: | 3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile | | Formula: | C20 H13 N3 | | SMILES: | N#Cc1cccc(c1)c2ccc3nc(cn3c2)c4ccccc4 | | InChi: | InChI=1S/C20H13N3/c21-12-15-5-4-8-17(11-15)18-9-10-20-22-19(14-23(20)13-18)16-6-2-1-3-7-16/h1-11,13-14H | | Definition date: | 2020-08-26 | | Last modified: | 2021-02-12 | | Release date: | 2021-02-17 | | Identifier: | 3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile |
|
 | | XGD | | Name: | 4'-methoxy-N,N-dimethyl-3'-{[3-(2-{[2-(2H-1,2,3-triazol-2-yl)benzene-1-carbonyl]amino}ethyl)phenyl]sulfamoyl}[1,1'-biphenyl]-3-carboxamide | | Formula: | C33 H32 N6 O5 S | | SMILES: | N(C(=O)c1ccccc1n2nccn2)CCc5cc(NS(c4cc(c3cc(C(=O)N(C)C)ccc3)ccc4OC)(=O)=O)ccc5 | | InChi: | InChI=1S/C33H32N6O5S/c1-38(2)33(41)26-10-7-9-24(21-26)25-14-15-30(44-3)31(22-25)45(42,43)37-27-11-6-8-23(20-27)16-17-34-32(40)28-12-4-5-13-29(28)39-35-18-19-36-39/h4-15,18-22,37H,16-17H2,1-3H3,(H,34,40) | | Definition date: | 2020-12-16 | | Last modified: | 2021-02-05 | | Release date: | 2021-02-10 | | Identifier: | 4'-methoxy-N,N-dimethyl-3'-{[3-(2-{[2-(2H-1,2,3-triazol-2-yl)benzene-1-carbonyl]amino}ethyl)phenyl]sulfamoyl}[1,1'-biphenyl]-3-carboxamide |
|
 | | 16M | | Name: | (ethylsulfanyl)benzene | | Formula: | C8 H10 S | | SMILES: | ethyl phenyl sulfide | | InChi: | InChI=1S/C8H10S/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3 | | Synonyms: | ethy lphenyl sulfide | | Definition date: | 2012-10-22 | | Last modified: | 2021-02-02 | | Release date: | 2013-10-30 | | Identifier: | (ethylsulfanyl)benzene |
|
 | | WBP | | Name: | 3-(2-hydroxyphenyl)benzene-1,2-diol | | Formula: | C12 H10 O3 | | SMILES: | Oc1cccc(c1O)c2ccccc2O | | InChi: | InChI=1S/C12H10O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,13-15H | | Definition date: | 2019-12-25 | | Last modified: | 2021-01-22 | | Release date: | 2021-01-27 | | Identifier: | 3-(2-hydroxyphenyl)benzene-1,2-diol |
|
 | | 9G0 | | Name: | 2'-amino[1,1'-biphenyl]-2,3-diol | | Formula: | C12 H11 N O2 | | SMILES: | Nc1c(cccc1)c2cccc(O)c2O | | InChi: | InChI=1S/C12H11NO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H,13H2 | | Definition date: | 2018-04-11 | | Last modified: | 2021-01-22 | | Release date: | 2021-01-27 | | Identifier: | 2'-amino[1,1'-biphenyl]-2,3-diol |
|
 | | R2A | | Name: | (2-{[3-(4-{2-[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzene-1-carbonyl)amino]ethyl}piperazine-1-carbonyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid | | Formula: | C46 H39 N3 O8 | | SMILES: | c2(oc1ccc(cc1c2CC(O)=O)C)C#Cc7cc(C(N6CCN(CCNC(=O)c5cc(C#Cc4c(CC(O)=O)c3cc(C)ccc3o4)ccc5)CC6)=O)ccc7 | | InChi: | InChI=1S/C46H39N3O8/c1-29-9-13-39-35(23-29)37(27-43(50)51)41(56-39)15-11-31-5-3-7-33(25-31)45(54)47-17-18-48-19-21-49(22-20-48)46(55)34-8-4-6-32(26-34)12-16-42-38(28-44(52)53)36-24-30(2)10-14-40(36)57-42/h3-10,13-14,23-26H,17-22,27-28H2,1-2H3,(H,47,54)(H,50,51)(H,52,53) | | Definition date: | 2020-01-24 | | Last modified: | 2021-01-22 | | Release date: | 2021-01-27 | | Identifier: | (2-{[3-(4-{2-[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzene-1-carbonyl)amino]ethyl}piperazine-1-carbonyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid |
|
 | | RLZ | | Name: | ~{N}-[4-[(4~{R},7~{R},10~{S},13~{S},15~{E},19~{S})-4-(4-hydroxyphenyl)-7-(1~{H}-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetrakis(oxidanylidene)-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]-~{N}'-[5-methoxy-2-[(~{Z})-(3,4,5-trimethoxyphenyl)diazenyl]phenyl]butanediamide | | Formula: | C58 H72 N8 O12 | | SMILES: | COc1ccc(N=Nc2cc(OC)c(OC)c(OC)c2)c(NC(=O)CCC(=O)NCCCC[CH]3NC(=O)[CH](C)CC(=CCC[CH](C)OC(=O)C[CH](NC(=O)[CH](Cc4c[nH]c5ccccc45)N(C)C3=O)c6ccc(O)cc6)C)c1 | | InChi: | InChI=1S/C58H72N8O12/c1-35-14-13-15-37(3)78-54(70)33-47(38-19-21-41(67)22-20-38)63-57(72)49(29-39-34-60-44-17-10-9-16-43(39)44)66(4)58(73)46(62-56(71)36(2)28-35)18-11-12-27-59-52(68)25-26-53(69)61-48-32-42(74-5)23-24-45(48)65-64-40-30-50(75-6)55(77-8)51(31-40)76-7/h9-10,14,16-17,19-24,30-32,34,36-37,46-47,49,60,67H,11-13,15,18,25-29,33H2,1-8H3,(H,59,68)(H,61,69)(H,62,71)(H,63,72)/b35-14+,65-64-/t36-,37-,46-,47+,49+/m0/s1 | | Synonyms: | cis-optoJASP-8 | | Definition date: | 2020-10-09 | | Last modified: | 2021-01-22 | | Release date: | 2021-01-27 | | Identifier: | ~{N}-[4-[(4~{R},7~{R},10~{S},13~{S},15~{E},19~{S})-4-(4-hydroxyphenyl)-7-(1~{H}-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetrakis(oxidanylidene)-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]-~{N}'-[5-methoxy-2-[(~{Z})-(3,4,5-trimethoxyphenyl)diazenyl]phenyl]butanediamide |
|
 | | VTA | | Name: | 4-{[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy}-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile | | Formula: | C20 H15 F2 N3 O | | SMILES: | c4(c1cc(C#N)ccc1OC2CC2c3ccc(cc3F)F)cc(C)nn4 | | InChi: | InChI=1S/C20H15F2N3O/c1-11-6-18(25-24-11)16-7-12(10-23)2-5-19(16)26-20-9-15(20)14-4-3-13(21)8-17(14)22/h2-8,15,20H,9H2,1H3,(H,24,25)/t15-,20-/m1/s1 | | Definition date: | 2020-09-11 | | Last modified: | 2021-01-15 | | Release date: | 2021-01-20 | | Identifier: | 4-{[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy}-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile |
|
 | | PWW | | Name: | 4-[[(~{E})-5-oxidanylidenepentanoyldiazenyl]methyl]benzoic acid | | Formula: | C13 H14 N2 O4 | | SMILES: | OC(=O)c1ccc(cc1)C=NNC(=O)CCCC=O | | InChi: | InChI=1S/C13H14N2O4/c16-8-2-1-3-12(17)15-14-9-10-4-6-11(7-5-10)13(18)19/h4-9H,1-3H2,(H,15,17)(H,18,19)/b14-9+ | | Definition date: | 2020-04-30 | | Last modified: | 2021-01-15 | | Release date: | 2021-01-20 | | Identifier: | 4-[(~{E})-(5-oxidanylidenepentanoylhydrazinylidene)methyl]benzoic acid |
|
 | | VZY | | Name: | N-(3-methylbenzene-1-carbonyl)glycine | | Formula: | C10 H11 N O3 | | SMILES: | c1c(cc(cc1)C)C(NCC(O)=O)=O | | InChi: | InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) | | Definition date: | 2020-09-24 | | Last modified: | 2021-01-08 | | Release date: | 2021-01-13 | | Identifier: | N-(3-methylbenzene-1-carbonyl)glycine |
|
 | | D7I | | Name: | 5,5'-(ethane-1,2-diylbis(oxy))bis(benzene-5,4,2,1,-tetrayl)hexakisphosphate | | Formula: | C14 H20 O26 P6 | | SMILES: | O[P](O)(=O)Oc1cc(O[P](O)(O)=O)c(O[P](O)(O)=O)cc1OCCOc2cc(O[P](O)(O)=O)c(O[P](O)(O)=O)cc2O[P](O)(O)=O | | InChi: | InChI=1S/C14H20O26P6/c15-41(16,17)35-9-5-13(39-45(27,28)29)11(37-43(21,22)23)3-7(9)33-1-2-34-8-4-12(38-44(24,25)26)14(40-46(30,31)32)6-10(8)36-42(18,19)20/h3-6H,1-2H2,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32) | | Definition date: | 2019-09-04 | | Last modified: | 2021-01-08 | | Release date: | 2021-01-13 | | Identifier: | [2,4-diphosphonooxy-5-[2-(2,4,5-triphosphonooxyphenoxy)ethoxy]phenyl] dihydrogen phosphate |
|
 | | EN3 | | Name: | (E)-15,22-Dioxa-4,11-diaza-5(2,5)-thiadiazola-10(3,6)-pyridazina-1,14(1,3)-dibenzenacyclodocosaphan-18-ene-3,12-dione | | Formula: | C32 H34 N6 O4 S | | SMILES: | O=C1Cc2cccc(OCCC=CCCOc3cccc(CC(=O)Nc4ccc(CCCCc5sc(N1)nn5)nn4)c3)c2 | | InChi: | InChI=1S/C32H34N6O4S/c39-29-21-23-9-7-12-26(19-23)41-17-5-1-2-6-18-42-27-13-8-10-24(20-27)22-30(40)34-32-38-37-31(43-32)14-4-3-11-25-15-16-28(33-29)36-35-25/h1-2,7-10,12-13,15-16,19-20H,3-6,11,14,17-18,21-22H2,(H,33,36,39)(H,34,38,40)/b2-1+ | | Definition date: | 2020-01-16 | | Last modified: | 2021-01-08 | | Release date: | 2021-01-13 |
|
 | | PIH | | Name: | iodobenzene | | Formula: | C6 H5 I | | SMILES: | Ic1ccccc1 | | InChi: | InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H | | Definition date: | 2000-07-13 | | Last modified: | 2021-01-05 | | Identifier: | iodobenzene |
|
 | | WB4 | | Name: | N-{(1S)-5-{[2-(methylsulfanyl)benzene-1-carbonyl]amino}-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide | | Formula: | C30 H29 N5 O2 S2 | | SMILES: | C(NC(=O)c1cncs1)(CCCCNC(=O)c2c(cccc2)SC)c3nc(cn3)c4cc5ccccc5cc4 | | InChi: | InChI=1S/C30H29N5O2S2/c1-38-26-12-5-4-10-23(26)29(36)32-15-7-6-11-24(35-30(37)27-18-31-19-39-27)28-33-17-25(34-28)22-14-13-20-8-2-3-9-21(20)16-22/h2-5,8-10,12-14,16-19,24H,6-7,11,15H2,1H3,(H,32,36)(H,33,34)(H,35,37)/t24-/m0/s1 | | Definition date: | 2020-10-06 | | Last modified: | 2020-12-25 | | Release date: | 2020-12-30 | | Identifier: | N-{(1S)-5-{[2-(methylsulfanyl)benzene-1-carbonyl]amino}-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide |
|
 | | WBA | | Name: | N-{(1S)-5-[(2-fluoro-6-hydroxybenzene-1-carbonyl)amino]-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide | | Formula: | C29 H26 F N5 O3 S | | SMILES: | c5ccc(c(C(NCCCCC(c1nc(cn1)c3ccc2ccccc2c3)NC(c4cncs4)=O)=O)c5O)F | | InChi: | InChI=1S/C29H26FN5O3S/c30-21-8-5-10-24(36)26(21)29(38)32-13-4-3-9-22(35-28(37)25-16-31-17-39-25)27-33-15-23(34-27)20-12-11-18-6-1-2-7-19(18)14-20/h1-2,5-8,10-12,14-17,22,36H,3-4,9,13H2,(H,32,38)(H,33,34)(H,35,37)/t22-/m0/s1 | | Definition date: | 2020-10-07 | | Last modified: | 2020-12-25 | | Release date: | 2020-12-30 | | Identifier: | N-{(1S)-5-[(2-fluoro-6-hydroxybenzene-1-carbonyl)amino]-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide |
|
 | | P3K | | Name: | 2,3-bis(oxidanyl)benzenecarbonitrile | | Formula: | C7 H5 N O2 | | SMILES: | Oc1cccc(C#N)c1O | | InChi: | InChI=1S/C7H5NO2/c8-4-5-2-1-3-6(9)7(5)10/h1-3,9-10H | | Definition date: | 2020-04-14 | | Last modified: | 2020-12-25 | | Release date: | 2020-12-30 | | Identifier: | 2,3-bis(oxidanyl)benzenecarbonitrile |
|
 | | QX7 | | Name: | N-acetyl-3-{[5-(fluorosulfonyl)-2-methylbenzene-1-carbonyl]amino}-L-alanine | | Formula: | C13 H15 F N2 O6 S | | SMILES: | c1c(c(ccc1S(=O)(=O)F)C)C(NCC(C(=O)O)NC(=O)C)=O | | InChi: | InChI=1S/C13H15FN2O6S/c1-7-3-4-9(23(14,21)22)5-10(7)12(18)15-6-11(13(19)20)16-8(2)17/h3-5,11H,6H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t11-/m0/s1 | | Definition date: | 2020-01-10 | | Last modified: | 2020-12-25 | | Release date: | 2020-12-30 | | Identifier: | N-acetyl-3-{[5-(fluorosulfonyl)-2-methylbenzene-1-carbonyl]amino}-L-alanine |
|
 | | VYV | | Name: | 4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide | | Formula: | C15 H18 N4 O5 S2 | | SMILES: | c1ccccc1NC(NCCS(Nc2ccc(cc2)S(=O)(=O)N)(=O)=O)=O | | InChi: | InChI=1S/C15H18N4O5S2/c16-26(23,24)14-8-6-13(7-9-14)19-25(21,22)11-10-17-15(20)18-12-4-2-1-3-5-12/h1-9,19H,10-11H2,(H2,16,23,24)(H2,17,18,20) | | Definition date: | 2020-09-22 | | Last modified: | 2020-12-18 | | Release date: | 2020-12-23 | | Identifier: | 4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide |
|
 | | VYY | | Name: | 4-{[(2-{[(4-methylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide | | Formula: | C16 H20 N4 O5 S2 | | SMILES: | N(C(NCCS(Nc1ccc(S(=O)(=O)N)cc1)(=O)=O)=O)c2ccc(C)cc2 | | InChi: | InChI=1S/C16H20N4O5S2/c1-12-2-4-13(5-3-12)19-16(21)18-10-11-26(22,23)20-14-6-8-15(9-7-14)27(17,24)25/h2-9,20H,10-11H2,1H3,(H2,17,24,25)(H2,18,19,21) | | Definition date: | 2020-09-22 | | Last modified: | 2020-12-18 | | Release date: | 2020-12-23 | | Identifier: | 4-{[(2-{[(4-methylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide |
|
 | | VZ1 | | Name: | 4-{[(2-{[(3,5-dimethylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide | | Formula: | C17 H22 N4 O5 S2 | | SMILES: | c2c(NC(NCCS(Nc1ccc(S(=O)(=O)N)cc1)(=O)=O)=O)cc(cc2C)C | | InChi: | InChI=1S/C17H22N4O5S2/c1-12-9-13(2)11-15(10-12)20-17(22)19-7-8-27(23,24)21-14-3-5-16(6-4-14)28(18,25)26/h3-6,9-11,21H,7-8H2,1-2H3,(H2,18,25,26)(H2,19,20,22) | | Definition date: | 2020-09-23 | | Last modified: | 2020-12-18 | | Release date: | 2020-12-23 | | Identifier: | 4-{[(2-{[(3,5-dimethylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide |
|
