 | | DQZ | | Name: | 3-(4-bromophenyl)propanoic acid | | Formula: | C9 H9 Br O2 | | SMILES: | OC(=O)CCc1ccc(Br)cc1 | | InChi: | InChI=1S/C9H9BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12) | | Definition date: | 2018-01-26 | | Last modified: | 2018-05-11 | | Release date: | 2018-05-16 | | Identifier: | 3-(4-bromophenyl)propanoic acid |
|
 | | DZT | | Name: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]non-2-enylidene]cyclohexane-1,3-diol | | Formula: | C30 H46 O3 | | SMILES: | CCCCCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2 | | InChi: | InChI=1S/C30H46O3/c1-5-6-7-10-15-25(17-18-26-21-28(31)22-29(32)23(26)2)27-16-12-14-24(20-27)13-9-8-11-19-30(3,4)33/h12,14,16-18,20,28-29,31-33H,2,5-11,13,15,19,21-22H2,1,3-4H3/b25-17+,26-18-/t28-,29+/m1/s1 | | Definition date: | 2018-02-06 | | Last modified: | 2018-05-11 | | Release date: | 2018-05-16 | | Identifier: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]non-2-enylidene]cyclohexane-1,3-diol |
|
 | | DZW | | Name: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]dec-2-enylidene]cyclohexane-1,3-diol | | Formula: | C31 H48 O3 | | SMILES: | CCCCCCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2 | | InChi: | InChI=1S/C31H48O3/c1-5-6-7-8-11-16-26(18-19-27-22-29(32)23-30(33)24(27)2)28-17-13-15-25(21-28)14-10-9-12-20-31(3,4)34/h13,15,17-19,21,29-30,32-34H,2,5-12,14,16,20,22-23H2,1,3-4H3/b26-18+,27-19-/t29-,30+/m1/s1 | | Definition date: | 2018-02-06 | | Last modified: | 2018-05-11 | | Release date: | 2018-05-16 | | Identifier: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]dec-2-enylidene]cyclohexane-1,3-diol |
|
 | | E05 | | Name: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]pent-2-enylidene]cyclohexane-1,3-diol | | Formula: | C26 H38 O3 | | SMILES: | CCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2 | | InChi: | InChI=1S/C26H38O3/c1-5-21(13-14-22-17-24(27)18-25(28)19(22)2)23-12-9-11-20(16-23)10-7-6-8-15-26(3,4)29/h9,11-14,16,24-25,27-29H,2,5-8,10,15,17-18H2,1,3-4H3/b21-13+,22-14-/t24-,25+/m1/s1 | | Definition date: | 2018-02-07 | | Last modified: | 2018-05-11 | | Release date: | 2018-05-16 | | Identifier: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]pent-2-enylidene]cyclohexane-1,3-diol |
|
 | | E0E | | Name: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hex-2-enylidene]cyclohexane-1,3-diol | | Formula: | C27 H40 O3 | | SMILES: | CCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2 | | InChi: | InChI=1S/C27H40O3/c1-5-10-22(14-15-23-18-25(28)19-26(29)20(23)2)24-13-9-12-21(17-24)11-7-6-8-16-27(3,4)30/h9,12-15,17,25-26,28-30H,2,5-8,10-11,16,18-19H2,1,3-4H3/b22-14+,23-15-/t25-,26+/m1/s1 | | Definition date: | 2018-02-08 | | Last modified: | 2018-05-11 | | Release date: | 2018-05-16 | | Identifier: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hex-2-enylidene]cyclohexane-1,3-diol |
|
 | | E6Q | | Name: | 3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one | | Formula: | C16 H10 N2 O | | SMILES: | O=C1N=Cc2ccc3c([nH]cc3c4ccccc4)c12 | | InChi: | InChI=1S/C16H10N2O/c19-16-14-11(8-18-16)6-7-12-13(9-17-15(12)14)10-4-2-1-3-5-10/h1-9,17H | | Definition date: | 2018-02-21 | | Last modified: | 2018-05-11 | | Release date: | 2018-05-16 | | Identifier: | 3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one |
|
 | | E6T | | Name: | 3-(3-hydroxyphenyl)-1~{H}-pyrrolo[3,4-g]indol-8-one | | Formula: | C16 H10 N2 O2 | | SMILES: | Oc1cccc(c1)c2c[nH]c3c2ccc4C=NC(=O)c34 | | InChi: | InChI=1S/C16H10N2O2/c19-11-3-1-2-9(6-11)13-8-17-15-12(13)5-4-10-7-18-16(20)14(10)15/h1-8,17,19H | | Definition date: | 2018-02-21 | | Last modified: | 2018-05-11 | | Release date: | 2018-05-16 | | Identifier: | 3-(3-hydroxyphenyl)-1~{H}-pyrrolo[3,4-g]indol-8-one |
|
 | | E6W | | Name: | 2-bromanyl-3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one | | Formula: | C16 H9 Br N2 O | | SMILES: | Brc1[nH]c2c(ccc3C=NC(=O)c23)c1c4ccccc4 | | InChi: | InChI=1S/C16H9BrN2O/c17-15-12(9-4-2-1-3-5-9)11-7-6-10-8-18-16(20)13(10)14(11)19-15/h1-8,19H | | Definition date: | 2018-02-21 | | Last modified: | 2018-05-11 | | Release date: | 2018-05-16 | | Identifier: | 2-bromanyl-3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one |
|
 | | EKN | | Name: | (2~{S})-2-(2-azanylethylamino)butanedioic acid | | Formula: | C6 H12 N2 O4 | | SMILES: | NCCN[CH](CC(O)=O)C(O)=O | | InChi: | InChI=1S/C6H12N2O4/c7-1-2-8-4(6(11)12)3-5(9)10/h4,8H,1-3,7H2,(H,9,10)(H,11,12)/t4-/m0/s1 | | Definition date: | 2018-03-26 | | Last modified: | 2018-05-11 | | Release date: | 2018-05-16 | | Identifier: | (2~{S})-2-(2-azanylethylamino)butanedioic acid |
|
 | | EKQ | | Name: | (2~{S})-2-[2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]ethylamino]butanedioic acid | | Formula: | C10 H16 N2 O8 | | SMILES: | OC(=O)C[CH](NCCN[CH](CC(O)=O)C(O)=O)C(O)=O | | InChi: | InChI=1S/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1 | | Definition date: | 2018-03-26 | | Last modified: | 2018-05-11 | | Release date: | 2018-05-16 | | Identifier: | (2~{S})-2-[2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]ethylamino]butanedioic acid |
|
 | | B2W | | Name: | 5-(trifluoromethyl)-2,3-dihydro-1~{H}-1,4-diazepine | | Formula: | C6 H7 F3 N2 | | SMILES: | FC(F)(F)C1=NCCNC=C1 | | InChi: | InChI=1S/C6H7F3N2/c7-6(8,9)5-1-2-10-3-4-11-5/h1-2,10H,3-4H2 | | Definition date: | 2017-09-06 | | Last modified: | 2018-05-11 | | Release date: | 2018-05-16 | | Identifier: | 5-(trifluoromethyl)-2,3-dihydro-1~{H}-1,4-diazepine |
|
 | | EZA | | Name: | N-[(6aS,12S,15aS,17R,21R,23aS)-17,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-3,5-difluoro-Nalpha-[(2E)-hept-2-enoyl]-L-phenylalaninamide | | Formula: | C39 H52 F2 N6 O8 | | SMILES: | C(Cc1cc(F)cc(c1)F)(C(=O)NC2C(N5C(C(N4C(C(NC(C(N3C(C(OC2)=O)CC(C3)C)=O)C)=O)CCCC4)=O)CCC5)=O)NC(C=[C@H]CCCC)=O | | InChi: | InChI=1S/C39H52F2N6O8/c1-4-5-6-7-13-33(48)43-28(19-25-17-26(40)20-27(41)18-25)34(49)44-29-22-55-39(54)32-16-23(2)21-47(32)36(51)24(3)42-35(50)30-11-8-9-14-45(30)38(53)31-12-10-15-46(31)37(29)52/h7,13,17-18,20,23-24,28-32H,4-6,8-12,14-16,19,21-22H2,1-3H3,(H,42,50)(H,43,48)(H,44,49)/b13-7+/t23-,24-,28+,29+,30+,31+,32+/m1/s1 | | Definition date: | 2018-02-15 | | Last modified: | 2018-05-11 | | Release date: | 2018-05-16 | | Identifier: | N-[(6aS,12S,15aS,17R,21R,23aS)-17,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-3,5-difluoro-Nalpha-[(2E)-hept-2-enoyl]-L-phenylalaninamide |
|
 | | F5J | | Name: | 7-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine | | Formula: | C17 H18 N4 O4 | | SMILES: | c2cc1c(ncnc1n2C4C(C(O)C(C(c3ccccc3)O)O4)O)N | | InChi: | InChI=1S/C17H18N4O4/c18-15-10-6-7-21(16(10)20-8-19-15)17-13(24)12(23)14(25-17)11(22)9-4-2-1-3-5-9/h1-8,11-14,17,22-24H,(H2,18,19,20)/t11-,12+,13-,14-,17-/m1/s1 | | Definition date: | 2018-02-28 | | Last modified: | 2018-05-11 | | Release date: | 2018-05-16 | | Identifier: | 7-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
|
 | | FGJ | | Name: | (2R)-3-hydroxypropane-1,2-diyl dihexanoate | | Formula: | C15 H28 O5 | | SMILES: | C(CCCC)C(OCC(CO)OC(=O)CCCCC)=O | | InChi: | InChI=1S/C15H28O5/c1-3-5-7-9-14(17)19-12-13(11-16)20-15(18)10-8-6-4-2/h13,16H,3-12H2,1-2H3/t13-/m1/s1 | | Definition date: | 2018-03-29 | | Last modified: | 2018-05-11 | | Release date: | 2018-05-16 | | Identifier: | (2R)-3-hydroxypropane-1,2-diyl dihexanoate |
|
 | | D5N | | Name: | (2~{S})-1-[5-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol | | Formula: | C22 H29 F2 N3 O4 | | SMILES: | O[CH](CN1CCOCC1)Cn2nccc2c3ccc(OC(F)F)c(OC4CCCC4)c3 | | InChi: | InChI=1S/C22H29F2N3O4/c23-22(24)31-20-6-5-16(13-21(20)30-18-3-1-2-4-18)19-7-8-25-27(19)15-17(28)14-26-9-11-29-12-10-26/h5-8,13,17-18,22,28H,1-4,9-12,14-15H2/t17-/m0/s1 | | Definition date: | 2017-12-22 | | Last modified: | 2018-05-11 | | Release date: | 2018-05-16 | | Identifier: | (2~{S})-1-[5-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol |
|
 | | DD5 | | Name: | (2~{R})-1-[3-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol | | Formula: | C22 H29 F2 N3 O4 | | SMILES: | O[CH](CN1CCOCC1)Cn2ccc(n2)c3ccc(OC(F)F)c(OC4CCCC4)c3 | | InChi: | InChI=1S/C22H29F2N3O4/c23-22(24)31-20-6-5-16(13-21(20)30-18-3-1-2-4-18)19-7-8-27(25-19)15-17(28)14-26-9-11-29-12-10-26/h5-8,13,17-18,22,28H,1-4,9-12,14-15H2/t17-/m1/s1 | | Definition date: | 2018-01-11 | | Last modified: | 2018-05-11 | | Release date: | 2018-05-16 | | Identifier: | (2~{R})-1-[3-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol |
|
 | | G3M | | Name: | (3S)-N~6~-carbamimidoyl-3-hydroxy-L-lysine | | Formula: | C7 H16 N4 O3 | | SMILES: | O=C(O)C(C(O)CCCNC(=N)N)N | | InChi: | InChI=1S/C7H16N4O3/c8-5(6(13)14)4(12)2-1-3-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5-/m0/s1 | | Definition date: | 2018-05-03 | | Last modified: | 2018-05-11 | | Release date: | 2018-05-16 | | Identifier: | (3S)-N~6~-carbamimidoyl-3-hydroxy-L-lysine |
|
 | | G3V | | Name: | N-(4-{[(2,4-diaminopteridin-6-yl)methyl](hydroxymethyl)amino}benzene-1-carbonyl)-L-glutamic acid | | Formula: | C20 H22 N8 O6 | | SMILES: | c1(N)nc(c2c(n1)ncc(n2)CN(CO)c3ccc(cc3)C(NC(CCC(O)=O)C(O)=O)=O)N | | InChi: | InChI=1S/C20H22N8O6/c21-16-15-17(27-20(22)26-16)23-7-11(24-15)8-28(9-29)12-3-1-10(2-4-12)18(32)25-13(19(33)34)5-6-14(30)31/h1-4,7,13,29H,5-6,8-9H2,(H,25,32)(H,30,31)(H,33,34)(H4,21,22,23,26,27)/t13-/m0/s1 | | Definition date: | 2018-05-04 | | Last modified: | 2018-05-11 | | Release date: | 2018-05-16 | | Identifier: | N-(4-{[(2,4-diaminopteridin-6-yl)methyl](hydroxymethyl)amino}benzene-1-carbonyl)-L-glutamic acid |
|
 | | M5T | | Name: | 5-Methyluridine triphosphate | | Formula: | C10 H17 N2 O15 P3 | | SMILES: | C(OP(=O)(O)OP(O)(=O)OP(O)(O)=O)C2C(C(C(N1C=C(C)C(NC1=O)=O)O2)O)O | | InChi: | InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1 | | Definition date: | 2016-09-28 | | Last modified: | 2018-05-04 | | Release date: | 2018-05-09 | | Identifier: | 5-methyluridine 5'-(tetrahydrogen triphosphate) |
|
 | | N45 | | Name: | 6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione | | Formula: | C17 H20 N6 O2 | | SMILES: | O=C3C1=C(C)C=C(C(N1C2(CCCCC2)N3)=O)Nc4ncnc(c4)N | | InChi: | InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21) | | Definition date: | 2018-03-02 | | Last modified: | 2018-05-04 | | Release date: | 2018-05-09 | | Identifier: | 6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione |
|
 | | 9QV | | Name: | uridine 2',5'-bis(dihydrogen phosphate) | | Formula: | C9 H14 N2 O12 P2 | | SMILES: | O(P(O)(=O)O)CC1C(C(C(O1)N2C=CC(=O)NC2=O)OP(O)(O)=O)O | | InChi: | InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(14)10-5)8-7(23-25(18,19)20)6(13)4(22-8)3-21-24(15,16)17/h1-2,4,6-8,13H,3H2,(H,10,12,14)(H2,15,16,17)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1 | | Definition date: | 2017-05-31 | | Last modified: | 2018-05-04 | | Release date: | 2018-05-09 | | Identifier: | uridine 2',5'-bis(dihydrogen phosphate) |
|
 | | 9GH | | Name: | 2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid | | Formula: | C16 H16 I N3 O3 S | | SMILES: | CCN(CC)c1sc2c(n1)c(C(O)=O)c(O)c(I)c2n3cccc3 | | InChi: | InChI=1S/C16H16IN3O3S/c1-3-19(4-2)16-18-11-9(15(22)23)13(21)10(17)12(14(11)24-16)20-7-5-6-8-20/h5-8,21H,3-4H2,1-2H3,(H,22,23) | | Definition date: | 2017-05-18 | | Last modified: | 2018-05-04 | | Release date: | 2018-05-09 | | Identifier: | 2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid |
|
 | | 9GK | | Name: | 3-iodanyl-2-oxidanyl-5-(2-phenylethoxy)-4-pyrrol-1-yl-benzoic acid | | Formula: | C19 H16 I N O4 | | SMILES: | OC(=O)c1cc(OCCc2ccccc2)c(n3cccc3)c(I)c1O | | InChi: | InChI=1S/C19H16INO4/c20-16-17(21-9-4-5-10-21)15(12-14(18(16)22)19(23)24)25-11-8-13-6-2-1-3-7-13/h1-7,9-10,12,22H,8,11H2,(H,23,24) | | Definition date: | 2017-05-18 | | Last modified: | 2018-05-04 | | Release date: | 2018-05-09 | | Identifier: | 3-iodanyl-2-oxidanyl-5-(2-phenylethoxy)-4-pyrrol-1-yl-benzoic acid |
|
 | | 9GN | | Name: | 3-iodanyl-2-oxidanyl-5-propylsulfanyl-4-pyrrol-1-yl-benzoic acid | | Formula: | C14 H14 I N O3 S | | SMILES: | CCCSc1cc(C(O)=O)c(O)c(I)c1n2cccc2 | | InChi: | InChI=1S/C14H14INO3S/c1-2-7-20-10-8-9(14(18)19)13(17)11(15)12(10)16-5-3-4-6-16/h3-6,8,17H,2,7H2,1H3,(H,18,19) | | Definition date: | 2017-05-18 | | Last modified: | 2018-05-04 | | Release date: | 2018-05-09 | | Identifier: | 3-iodanyl-2-oxidanyl-5-propylsulfanyl-4-pyrrol-1-yl-benzoic acid |
|
 | | 9GQ | | Name: | 5-butoxy-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid | | Formula: | C15 H16 I N O4 | | SMILES: | CCCCOc1cc(C(O)=O)c(O)c(I)c1n2cccc2 | | InChi: | InChI=1S/C15H16INO4/c1-2-3-8-21-11-9-10(15(19)20)14(18)12(16)13(11)17-6-4-5-7-17/h4-7,9,18H,2-3,8H2,1H3,(H,19,20) | | Definition date: | 2017-05-18 | | Last modified: | 2018-05-04 | | Release date: | 2018-05-09 | | Identifier: | 5-butoxy-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid |
|
