 | | U04 | | Name: | ({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYLCARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL ESTER | | Formula: | C25 H28 N2 O6 | | SMILES: | O=C(OC(C)(C)C)NCC(=O)Nc1cccc(c1)C(C2=C(O)c3c(OC2=O)cccc3)CC | | InChi: | InChI=1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/t17-/m0/s1 | | Synonyms: | U097410 | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | tert-butyl [2-({3-[(1S)-1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}amino)-2-oxoethyl]carbamate |
|
 | | U05 | | Name: | 6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B][1,5]BENZODIAZEPIN-5-ONE | | Formula: | C15 H14 N4 O3 | | SMILES: | [O-][N+](=O)c2ccc3N(C(=O)c1cccnc1N(c3c2)CC)C | | InChi: | InChI=1S/C15H14N4O3/c1-3-18-13-9-10(19(21)22)6-7-12(13)17(2)15(20)11-5-4-8-16-14(11)18/h4-9H,3H2,1-2H3 | | Synonyms: | 1051U91 | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | 11-ethyl-6-methyl-9-nitro-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-5-one |
|
 | | TLP | | Name: | 3-HYDROXY-2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-BUTYRIC ACID | | Formula: | C12 H19 N2 O8 P | | SMILES: | O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C(O)C | | InChi: | InChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21) | | Synonyms: | N-PYRIDOXYL-THREONINE-5-MONOPHOSPHATE | | Definition date: | 2002-07-17 | | Last modified: | 2021-03-01 | | Identifier: | N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)threonine |
|
 | | NUT | | Name: | 4-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one | | Formula: | C30 H30 Cl2 N4 O4 | | SMILES: | O=C5NCCN(C(=O)N3C(=NC(c1ccc(Cl)cc1)C3c2ccc(Cl)cc2)c4ccc(OC)cc4OC(C)C)C5 | | InChi: | InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1 | | Synonyms: | Nutlin 3a | | Definition date: | 2012-10-12 | | Last modified: | 2021-03-01 | | Release date: | 2013-04-24 | | Identifier: | 4-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one |
|
 | | SS1 | | Name: | 1-PHENYLETHANOL | | Formula: | C8 H10 O | | SMILES: | OC(c1ccccc1)C | | InChi: | InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1 | | Synonyms: | (1S)-1-PHENYL-ETHANOL | | Definition date: | 2003-09-30 | | Last modified: | 2021-03-01 | | Identifier: | (1S)-1-phenylethanol |
|
 | | TLS | | Name: | 4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid | | Formula: | C33 H30 N4 O2 | | SMILES: | O=C(O)c1ccccc1c2ccc(cc2)Cn3c4cc(cc(c4nc3CCC)C)c6nc5ccccc5n6C | | InChi: | InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) | | Synonyms: | Telmisartan | | Definition date: | 2010-11-10 | | Last modified: | 2021-03-01 | | Identifier: | 4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid |
|
 | | NUZ | | Name: | [4-(2-chloro-4-nitrophenyl)piperazin-1-yl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone | | Formula: | C21 H19 Cl N4 O4 | | SMILES: | [O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O)c3c(onc3c2ccccc2)C)CC4 | | InChi: | InChI=1S/C21H19ClN4O4/c1-14-19(20(23-30-14)15-5-3-2-4-6-15)21(27)25-11-9-24(10-12-25)18-8-7-16(26(28)29)13-17(18)22/h2-8,13H,9-12H2,1H3 | | Synonyms: | nucleozin | | Definition date: | 2014-12-16 | | Last modified: | 2021-03-01 | | Release date: | 2015-12-16 | | Identifier: | [4-(2-chloro-4-nitrophenyl)piperazin-1-yl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone |
|
 | | ZK9 | | Name: | [3-AMINOMETHYLPHENYL-OXY-]-[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-4-METHYL-PYRIDINE | | Formula: | C20 H20 F2 N4 O2 | | SMILES: | Fc3c(Oc1cc(C(=[NH2+])N)ccc1)nc(Oc2cccc(c2)C[NH3+])c(F)c3C | | InChi: | InChI=1S/C20H18F2N4O2/c1-11-16(21)19(27-14-6-2-4-12(8-14)10-23)26-20(17(11)22)28-15-7-3-5-13(9-15)18(24)25/h2-9H,10,23H2,1H3,(H3,24,25)/p+2 | | Synonyms: | ZK-806299 | | Definition date: | 1999-08-24 | | Last modified: | 2021-03-01 | | Identifier: | {amino[3-({6-[3-(ammoniomethyl)phenoxy]-3,5-difluoro-4-methylpyridin-2-yl}oxy)phenyl]methylidene}ammonium |
|
 | | TM3 | | Name: | 2-[[6-[[[2-(3-hydroxypropyl)-5-methylphenyl]amino]methyl]-2-[[3-(4-morpholinyl)propyl]amino]-1H-benzimidazol-1-yl]methyl]-6-methyl-3-pyridinol | | Formula: | C32 H42 N6 O3 | | SMILES: | Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc5nc(C)ccc5O)c3c2)c1 | | InChi: | InChI=1S/C32H42N6O3/c1-23-6-9-26(5-3-16-39)28(19-23)34-21-25-8-10-27-30(20-25)38(22-29-31(40)11-7-24(2)35-29)32(36-27)33-12-4-13-37-14-17-41-18-15-37/h6-11,19-20,34,39-40H,3-5,12-18,21-22H2,1-2H3,(H,33,36) | | Synonyms: | TMC353121 | | Definition date: | 2009-11-20 | | Last modified: | 2021-03-01 | | Identifier: | 2-[[6-[[[2-(3-hydroxypropyl)-5-methyl-phenyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol |
|
 | | SDK | | Name: | 1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMINO]-2-PROPANONE | | Formula: | C31 H42 N4 O7 | | SMILES: | O=C(OCc1ccccc1)NC(C(=O)NCC(=O)CNC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C | | InChi: | InChI=1S/C31H42N4O7/c1-21(2)15-26(34-30(39)41-19-23-11-7-5-8-12-23)28(37)32-17-25(36)18-33-29(38)27(16-22(3)4)35-31(40)42-20-24-13-9-6-10-14-24/h5-14,21-22,26-27H,15-20H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)(H,35,40)/t26-,27-/m0/s1 | | Synonyms: | SYMMETRIC DIACYLAMINOETHYL KETONE | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | benzyl [(1S,9S)-1,9-bis(2-methylpropyl)-2,5,8,11-tetraoxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate (non-preferred name) |
|
 | | SDL | | Name: | 2-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7-prop-2-enyl-1~{H}-purine-6,8-dione | | Formula: | C13 H17 N5 O6 | | SMILES: | NC1=NC2=C(N(CC=C)C(=O)N2[CH]3O[CH](CO)[CH](O)[CH]3O)C(=O)N1 | | InChi: | InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5-,7-,8-,11-/m1/s1 | | Synonyms: | Loxoribine | | Definition date: | 2016-07-26 | | Last modified: | 2021-03-01 | | Release date: | 2016-11-02 | | Identifier: | 2-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7-prop-2-enyl-1~{H}-purine-6,8-dione |
|
 | | 5PN | | Name: | 7-hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one | | Formula: | C8 H7 N O3 | | SMILES: | O=C1OCc2c1cnc(c2O)C | | InChi: | InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3 | | Synonyms: | 5-Pyridoxolactone | | Definition date: | 2013-05-08 | | Last modified: | 2021-03-01 | | Release date: | 2014-04-09 | | Identifier: | 7-hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one |
|
 | | SSH | | Name: | 3-DEOXY-D-ARABINO-HEXONIC ACID | | Formula: | C6 H12 O6 | | SMILES: | O=C(O)C(O)CC(O)C(O)CO | | InChi: | InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1 | | Synonyms: | D-2-KETO-3-DEOXYGLUCONATE | | Definition date: | 2004-07-17 | | Last modified: | 2021-03-01 | | Identifier: | 3-deoxy-D-arabino-hexonic acid |
|
 | | X2W | | Name: | N-ACETYL-L-GLUTAMYL 5-PHOSPHATE | | Formula: | C7 H12 N O8 P | | SMILES: | O=C(OP(=O)(O)O)CCC(C(=O)O)NC(=O)C | | InChi: | InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/t5-/m0/s1 | | Synonyms: | N-ACETYL-5-OXO-5-(PHOSPHONOOXY)-L-NORVALINE | | Definition date: | 2010-01-18 | | Last modified: | 2021-03-01 | | Identifier: | N-acetyl-5-oxo-5-(phosphonooxy)-L-norvaline |
|
 | | WM2 | | Name: | cyclohexanecarboxamide | | Formula: | C7 H13 N O | | SMILES: | O=C(N)C1CCCCC1 | | InChi: | InChI=1S/C7H13NO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9) | | Synonyms: | Hexahydrobenzamide | | Definition date: | 2013-10-16 | | Last modified: | 2021-03-01 | | Release date: | 2015-08-12 | | Identifier: | cyclohexanecarboxamide |
|
 | | XIF | | Name: | PIPERIDINE-3,4-DIOL | | Formula: | C5 H11 N O2 | | SMILES: | OC1CCNCC1O | | InChi: | InChI=1S/C5H11NO2/c7-4-1-2-6-3-5(4)8/h4-8H,1-3H2/t4-,5-/m1/s1 | | Synonyms: | XYLOSE-DERIVED ISOFAGOMINE | | Definition date: | 2000-08-17 | | Last modified: | 2021-03-01 | | Identifier: | (3R,4R)-piperidine-3,4-diol |
|
 | | 5PR | | Name: | 5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylic acid | | Formula: | C8 H9 N O4 | | SMILES: | O=C(O)c1cnc(c(O)c1CO)C | | InChi: | InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13) | | Synonyms: | 5-Pyridoxic acid | | Definition date: | 2010-08-09 | | Last modified: | 2021-03-01 | | Identifier: | 5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylic acid |
|
 | | W42 | | Name: | 5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-(HYDROXYETHYL OXYMETHYLENEOXYMETHYL) ISOXAZOLE | | Formula: | C21 H26 Cl2 N2 O6 | | SMILES: | Clc3c(OCCCCCc1onc(c1)COCOCCO)c(Cl)cc(C2=NCCO2)c3 | | InChi: | InChI=1S/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2 | | Synonyms: | COMPOUND WIN VIII | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | 2-{[(5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}isoxazol-3-yl)methoxy]methoxy}ethanol |
|
 | | NVE | | Name: | diethyl ({4-[2-(11-ethyl-5-methyl-6-oxo-6,11-dihydro-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-8-yl)ethyl]phenoxy}methyl)phosphonate | | Formula: | C27 H33 N4 O5 P | | SMILES: | O=P(OCC)(OCC)COc1ccc(cc1)CCc4cnc3N(c2ncccc2N(C(=O)c3c4)C)CC | | InChi: | InChI=1S/C27H33N4O5P/c1-5-31-25-23(27(32)30(4)24-9-8-16-28-26(24)31)17-21(18-29-25)11-10-20-12-14-22(15-13-20)34-19-37(33,35-6-2)36-7-3/h8-9,12-18H,5-7,10-11,19H2,1-4H3 | | Synonyms: | nevirapine phosphonate analogue | | Definition date: | 2012-12-03 | | Last modified: | 2021-03-01 | | Release date: | 2013-02-15 | | Identifier: | diethyl ({4-[2-(11-ethyl-5-methyl-6-oxo-6,11-dihydro-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-8-yl)ethyl]phenoxy}methyl)phosphonate |
|
 | | 5PU | | Name: | 4-[(2~{R})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-pentyl]benzoic acid | | Formula: | C13 H15 N O6 | | SMILES: | ONC(=O)CC[CH](Cc1ccc(cc1)C(O)=O)C(O)=O | | InChi: | InChI=1S/C13H15NO6/c15-11(14-20)6-5-10(13(18)19)7-8-1-3-9(4-2-8)12(16)17/h1-4,10,20H,5-7H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m1/s1 | | Synonyms: | JHU242 | | Definition date: | 2015-11-05 | | Last modified: | 2021-03-01 | | Release date: | 2016-04-27 | | Identifier: | 4-[(2~{R})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-pentyl]benzoic acid |
|
 | | TMC | | Name: | 1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX-2-YL]-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE | | Formula: | C12 H16 N2 O4 | | SMILES: | O=C1C(=CN(C(=O)N1)C3C2C(CO)(C2)C(O)C3)C | | InChi: | InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,9+,12+/m1/s1 | | Synonyms: | (N)-METHANOCARBA-THYMIDINE | | Definition date: | 2000-05-24 | | Last modified: | 2021-03-01 | | Identifier: | 1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hex-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione |
|
 | | RKE | | Name: | (R)-ketamine | | Formula: | C13 H16 Cl N O | | SMILES: | Clc1c(cccc1)C2(NC)C(=O)CCCC2 | | InChi: | InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m1/s1 | | Synonyms: | (2R)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone | | Definition date: | 2011-05-02 | | Last modified: | 2021-03-01 | | Release date: | 2012-08-24 | | Identifier: | (2R)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone |
|
 | | T7M | | Name: | (2R)-1-(heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate | | Formula: | C46 H82 O16 P2 | | SMILES: | O=C(OCC(OC(=O)CCCC=C/CC=C/CC=C/CC=C/CCCCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O)CCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C46H82O16P2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)60-38(36-58-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-59-64(56,57)62-46-43(51)41(49)45(42(50)44(46)52)61-63(53,54)55/h11,13,17,19,21,23,27,29,38,41-46,49-52H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,56,57)(H2,53,54,55)/b13-11-,19-17-,23-21-,29-27-/t38-,41-,42+,43-,44-,45+,46+/m1/s1 | | Synonyms: | Phosphatidylinositol-4-phosphate | | Definition date: | 2011-07-22 | | Last modified: | 2021-03-01 | | Identifier: | (2R)-1-(heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate |
|
 | | UT0 | | Name: | 1-[4-ethoxy-3-[(1-methylsulfonylindol-6-yl)amino]phenyl]ethanone | | Formula: | C19 H20 N2 O4 S | | SMILES: | CCOc1ccc(cc1Nc2ccc3ccn(c3c2)[S](C)(=O)=O)C(C)=O | | InChi: | InChI=1S/C19H20N2O4S/c1-4-25-19-8-6-15(13(2)22)11-17(19)20-16-7-5-14-9-10-21(18(14)12-16)26(3,23)24/h5-12,20H,4H2,1-3H3 | | Synonyms: | UT07C | | Definition date: | 2016-12-09 | | Last modified: | 2021-03-01 | | Release date: | 2017-12-20 | | Identifier: | 1-[4-ethoxy-3-[(1-methylsulfonylindol-6-yl)amino]phenyl]ethanone |
|
 | | SSN | | Name: | 4-oxobutanoic acid | | Formula: | C4 H6 O3 | | SMILES: | O=CCCC(=O)O | | InChi: | InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7) | | Synonyms: | Succinic semialdehyde | | Definition date: | 2011-01-31 | | Last modified: | 2021-03-01 | | Identifier: | 4-oxobutanoic acid |
|
