 | | B65 | | Name: | (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid | | Formula: | C16 H19 O7 P S | | SMILES: | O=S(=O)(O)C(P(=O)(O)O)CCCc2cc(Oc1ccccc1)ccc2 | | InChi: | InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1 | | Synonyms: | BPH-652 | | Definition date: | 2007-11-14 | | Last modified: | 2021-03-01 | | Identifier: | (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid |
|
 | | B7A | | Name: | 2'-deoxy-5-formyluridine 5'-(tetrahydrogen triphosphate) | | Formula: | C10 H15 N2 O15 P3 | | SMILES: | C2(COP(=O)(O)OP(O)(OP(=O)(O)O)=O)C(CC(N1C(NC(C(C=O)=C1)=O)=O)O2)O | | InChi: | InChI=1S/C10H15N2O15P3/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,6-8,14H,1,4H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t6-,7+,8+/m0/s1 | | Synonyms: | 5-FodUTP | | Definition date: | 2017-08-03 | | Last modified: | 2021-03-01 | | Release date: | 2017-09-13 | | Identifier: | 2'-deoxy-5-formyluridine 5'-(tetrahydrogen triphosphate) |
|
 | | B7J | | Name: | 2'-deoxy-5-formylcytidine 5'-(tetrahydrogen triphosphate) | | Formula: | C10 H16 N3 O14 P3 | | SMILES: | C2(COP(=O)(O)OP(O)(OP(O)(O)=O)=O)C(CC(N1C(N=C(C(C=O)=C1)N)=O)O2)O | | InChi: | InChI=1S/C10H16N3O14P3/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,6-8,15H,1,4H2,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1 | | Synonyms: | 5-FodCTP | | Definition date: | 2017-08-03 | | Last modified: | 2021-03-01 | | Release date: | 2017-09-13 | | Identifier: | 2'-deoxy-5-formylcytidine 5'-(tetrahydrogen triphosphate) |
|
 | | B7P | | Name: | 2'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate) | | Formula: | C9 H14 F N2 O14 P3 | | SMILES: | C1=C(F)C(=O)NC(N1C2CC(O)C(O2)COP(=O)(O)OP(O)(OP(=O)(O)O)=O)=O | | InChi: | InChI=1S/C9H14FN2O14P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1 | | Synonyms: | 5-FdUTP | | Definition date: | 2017-08-03 | | Last modified: | 2021-03-01 | | Release date: | 2017-09-13 | | Identifier: | 2'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate) |
|
 | | X3S | | Name: | 4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide | | Formula: | C19 H17 Cl F N5 O3 S | | SMILES: | c1ccc(c(c1Cl)NC(Nc4cnn(c3cc(C(NC2COC2)=O)sc3C)c4)=O)F | | InChi: | InChI=1S/C19H17ClFN5O3S/c1-10-15(5-16(30-10)18(27)23-12-8-29-9-12)26-7-11(6-22-26)24-19(28)25-17-13(20)3-2-4-14(17)21/h2-7,12H,8-9H2,1H3,(H,23,27)(H2,24,25,28) | | Definition date: | 2020-11-24 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | 4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide |
|
 | | X3V | | Name: | 4-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide | | Formula: | C18 H16 Cl N5 O3 S | | SMILES: | c2c(cc(C(NC1COC1)=O)s2)n4ncc(NC(Nc3c(cccc3)Cl)=O)c4 | | InChi: | InChI=1S/C18H16ClN5O3S/c19-14-3-1-2-4-15(14)23-18(26)22-11-6-20-24(7-11)13-5-16(28-10-13)17(25)21-12-8-27-9-12/h1-7,10,12H,8-9H2,(H,21,25)(H2,22,23,26) | | Definition date: | 2020-11-24 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | 4-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide |
|
 | | X3Y | | Name: | 4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide | | Formula: | C18 H15 Cl F N5 O3 S | | SMILES: | c4(n2ncc(NC(Nc1c(F)cccc1Cl)=O)c2)cc(C(NC3COC3)=O)sc4 | | InChi: | InChI=1S/C18H15ClFN5O3S/c19-13-2-1-3-14(20)16(13)24-18(27)23-10-5-21-25(6-10)12-4-15(29-9-12)17(26)22-11-7-28-8-11/h1-6,9,11H,7-8H2,(H,22,26)(H2,23,24,27) | | Definition date: | 2020-11-24 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | 4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide |
|
 | | YD1 | | Name: | 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione | | Formula: | C15 H14 Cl2 N4 O3 | | SMILES: | Clc1ccc(cc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3 | | InChi: | InChI=1S/C15H14Cl2N4O3/c16-10-2-1-9(7-11(10)17)20-3-5-21(6-4-20)14(23)12-8-13(22)19-15(24)18-12/h1-2,7-8H,3-6H2,(H2,18,19,22,24) | | Definition date: | 2021-02-22 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione |
|
 | | XQA | | Name: | UDP-di-N-acetyl-alpha-bacillosamine | | Formula: | C19 H30 N4 O16 P2 | | SMILES: | O=C(NC3C(C)OC(OP(O)(=O)OP(OCC1OC(C(C1O)O)N2C(=O)NC(C=C2)=O)(=O)O)C(C3O)NC(C)=O)C | | InChi: | InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/t7-,10-,12-,13-,14-,15+,16-,17-,18-/m1/s1 | | Definition date: | 2020-12-31 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | (2R,3R,4S,5S,6R)-3,5-bis(acetylamino)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
|
 | | XQD | | Name: | [(2~{R},3~{R},4~{S},5~{S},6~{R})-3-acetamido-5-[[(1~{S})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-1-oxidanyl-ethyl]amino]-6-methyl-4-oxidanyl-oxan-2-yl] [[(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] hydrogen phosphate | | Formula: | C40 H66 N11 O32 P5 S | | SMILES: | N6(C5C(C(C(COP(OP(OC4OC(C(NC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1C(C(O)C(O1)n2c3c(nc2)c(N)ncn3)OP(O)(=O)O)(C)O)C(O)C4NC(C)=O)C)(O)=O)(O)=O)O5)O)O)C(NC(C=C6)=O)=O | | InChi: | InChI=1S/C40H66N11O32P5S/c1-17-23(27(56)24(47-18(2)52)37(77-17)81-88(72,73)83-86(68,69)74-12-19-26(55)28(57)35(78-19)50-10-7-22(54)48-38(50)61)49-40(5,62)89-11-9-42-21(53)6-8-43-34(60)31(59)39(3,4)14-76-87(70,71)82-85(66,67)75-13-20-30(80-84(63,64)65)29(58)36(79-20)51-16-46-25-32(41)44-15-45-33(25)51/h7,10,15-17,19-20,23-24,26-31,35-37,49,55-59,62H,6,8-9,11-14H2,1-5H3,(H,42,53)(H,43,60)(H,47,52)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H2,41,44,45)(H,48,54,61)(H2,63,64,65)/t17-,19-,20-,23-,24-,26-,27+,28-,29-,30-,31+,35-,36-,37-,40+/m1/s1 | | Definition date: | 2020-12-31 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | (2R,3R,4S,5S,6R)-3-(acetylamino)-5-({(3R,5S,9R,19S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,19-tetrahydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicosan-19-yl}amino)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
|
 | | 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 |
|
 | | XF4 | | Name: | (5S)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(3H,5H)-dione | | Formula: | C27 H19 Cl N4 O4 | | SMILES: | C2(N(c1cnccc1)C=C(C=C2c3cc(cc(c3)OCc4ccccc4)Cl)C=5C(=O)NC(NC=5)=O)=O | | InChi: | InChI=1S/C27H19ClN4O4/c28-20-9-18(10-22(12-20)36-16-17-5-2-1-3-6-17)23-11-19(24-14-30-27(35)31-25(24)33)15-32(26(23)34)21-7-4-8-29-13-21/h1-15H,16H2,(H2,30,31,33,35) | | Definition date: | 2020-12-15 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | 5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(1H,3H)-dione |
|
 | | XF7 | | Name: | (5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione | | Formula: | C27 H18 Cl2 N4 O4 | | SMILES: | C2(N(c1cnccc1)C=C(C=C2c3cc(cc(c3)OCc4ccccc4Cl)Cl)C=5C(=O)NC(=O)NC=5)=O | | InChi: | InChI=1S/C27H18Cl2N4O4/c28-19-8-17(9-21(11-19)37-15-16-4-1-2-6-24(16)29)22-10-18(23-13-31-27(36)32-25(23)34)14-33(26(22)35)20-5-3-7-30-12-20/h1-14H,15H2,(H2,31,32,34,36) | | Definition date: | 2020-12-15 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | 5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(1H,3H)-dione |
|
 | | 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 |
|
 | | G3C | | Name: | (1R)-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol | | Formula: | C16 H16 Cl N O3 | | SMILES: | Oc1ccc(cc1)[CH]2CNCCc3c(Cl)c(O)c(O)cc23 | | InChi: | InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2/t13-/m1/s1 | | Definition date: | 2020-07-21 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | (1~{R})-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-3-benzazepine-7,8-diol |
|
 | | G3O | | Name: | (1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol | | Formula: | C20 H27 N O3 | | SMILES: | NC[CH]1O[CH](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4 | | InChi: | InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11-,12+,13-,17-,18-,20-/m0/s1 | | Definition date: | 2020-07-21 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | (1~{R},3~{S})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol |
|
 | | G3U | | Name: | 6-[4-[3-[bis(fluoranyl)methoxy]pyridin-2-yl]oxy-2-methyl-phenyl]-1,5-dimethyl-pyrimidine-2,4-dione | | Formula: | C19 H17 F2 N3 O4 | | SMILES: | CN1C(=O)NC(=O)C(=C1c2ccc(Oc3ncccc3OC(F)F)cc2C)C | | InChi: | InChI=1S/C19H17F2N3O4/c1-10-9-12(27-17-14(28-18(20)21)5-4-8-22-17)6-7-13(10)15-11(2)16(25)23-19(26)24(15)3/h4-9,18H,1-3H3,(H,23,25,26) | | Definition date: | 2020-07-21 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | 6-[4-[3-[bis(fluoranyl)methoxy]pyridin-2-yl]oxy-2-methyl-phenyl]-1,5-dimethyl-pyrimidine-2,4-dione |
|
 | | G4C | | Name: | 2-[2,6-bis(chloranyl)phenyl]-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone | | Formula: | C24 H29 Cl2 N O3 | | SMILES: | C[CH]1N([CH](CO)Cc2c(CCC(C)(C)O)cccc12)C(=O)Cc3c(Cl)cccc3Cl | | InChi: | InChI=1S/C24H29Cl2NO3/c1-15-18-7-4-6-16(10-11-24(2,3)30)19(18)12-17(14-28)27(15)23(29)13-20-21(25)8-5-9-22(20)26/h4-9,15,17,28,30H,10-14H2,1-3H3/t15-,17+/m0/s1 | | Definition date: | 2020-07-21 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | 2-[2,6-bis(chloranyl)phenyl]-1-[(1~{S},3~{R})-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone |
|
 | | GBU | | Name: | (1S)-6-chloranyl-3-methyl-1-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol | | Formula: | C18 H20 Cl N O2 | | SMILES: | CN1CCc2c(Cl)c(O)c(O)cc2[CH](C1)c3cccc(C)c3 | | InChi: | InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3/t15-/m0/s1 | | Definition date: | 2020-08-17 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | (1~{S})-6-chloranyl-3-methyl-1-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol |
|
 | | FH0 | | Name: | ~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-pyridin-3-yl-6,7-dihydro-4~{H}-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine | | Formula: | C26 H28 N8 O | | SMILES: | CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4c5COCCn5nc4c6cccnc6)cc2 | | InChi: | InChI=1S/C26H28N8O/c1-32-11-13-33(14-12-32)21-6-4-20(5-7-21)29-26-28-10-8-22(30-26)24-23-18-35-16-15-34(23)31-25(24)19-3-2-9-27-17-19/h2-10,17H,11-16,18H2,1H3,(H,28,29,30) | | Definition date: | 2020-05-13 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | ~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-pyridin-3-yl-6,7-dihydro-4~{H}-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine |
|
 | | ONG | | Name: | {3-[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-hydroxyphenyl}(1,3-dihydro-2H-isoindol-2-yl)methanone | | Formula: | C23 H19 N O4 S | | SMILES: | c54CN(C(c1cc(c(cc1)O)Sc2cc3c(cc2)OCCO3)=O)Cc4cccc5 | | InChi: | InChI=1S/C23H19NO4S/c25-19-7-5-15(23(26)24-13-16-3-1-2-4-17(16)14-24)11-22(19)29-18-6-8-20-21(12-18)28-10-9-27-20/h1-8,11-12,25H,9-10,13-14H2 | | Definition date: | 2019-07-01 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | {3-[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-hydroxyphenyl}(1,3-dihydro-2H-isoindol-2-yl)methanone |
|
 | | ONJ | | Name: | (1,3-dihydro-2H-isoindol-2-yl){3-[(3,4-dimethylphenyl)sulfanyl]-4-hydroxyphenyl}methanone | | Formula: | C23 H21 N O2 S | | SMILES: | c1(cc(c(cc1)O)Sc2cc(c(cc2)C)C)C(N3Cc4c(C3)cccc4)=O | | InChi: | InChI=1S/C23H21NO2S/c1-15-7-9-20(11-16(15)2)27-22-12-17(8-10-21(22)25)23(26)24-13-18-5-3-4-6-19(18)14-24/h3-12,25H,13-14H2,1-2H3 | | Definition date: | 2019-07-01 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | (1,3-dihydro-2H-isoindol-2-yl){3-[(3,4-dimethylphenyl)sulfanyl]-4-hydroxyphenyl}methanone |
|
 | | QU4 | | Name: | 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid) | | Formula: | C22 H14 O9 | | SMILES: | c1c(O)c(cc(c1)/C(c2ccc(c(c2)C(O)=O)O)=C3/C=CC(C(=C3)C(O)=O)=O)C(O)=O | | InChi: | InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31) | | Synonyms: | Aurintricarboxylic acid | | Definition date: | 2019-12-19 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid) |
|
 | | RQK | | Name: | (2~{R})-2-oxidanyl-2-[(6~{S},9~{S},12~{S},15~{S},17~{S})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide | | Formula: | C20 H29 N5 O9 | | SMILES: | C[CH]1C[CH]2N(C1)C(=O)C(=C)NC(=O)[CH](C)N(O)C(=O)[CH]([CH](O)C(N)=O)N(C)C(=O)[CH](C)OC2=O | | InChi: | InChI=1S/C20H29N5O9/c1-8-6-12-20(32)34-11(4)18(30)23(5)13(14(26)15(21)27)19(31)25(33)10(3)16(28)22-9(2)17(29)24(12)7-8/h8,10-14,26,33H,2,6-7H2,1,3-5H3,(H2,21,27)(H,22,28)/t8-,10-,11-,12-,13-,14+/m0/s1 | | Definition date: | 2020-10-20 | | Last modified: | 2021-02-26 | | Release date: | 2021-03-03 | | Identifier: | (2~{R})-2-oxidanyl-2-[(6~{S},9~{S},12~{S},15~{S},17~{S})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide |
|
