 | | 7EZ | | Name: | (4Z,7Z,10Z,13Z,16R,17R,19Z)-16,17-dihydroxydocosa-4,7,10,13,19-pentaenoic acid | | Formula: | C22 H34 O4 | | SMILES: | CC[C@H]=[C@H]CC(O)C(O)C[C@H]=CC/C=CC/C=CC/C=CCCC(=O)O | | InChi: | InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/b7-5-,8-6-,13-11-,14-3-,15-12-/t20-,21-/m1/s1 | | Definition date: | 2016-10-17 | | Last modified: | 2017-10-13 | | Release date: | 2017-10-18 | | Identifier: | (4Z,7Z,10Z,13Z,16R,17R,19Z)-16,17-dihydroxydocosa-4,7,10,13,19-pentaenoic acid |
|
 | | 7FN | | Name: | 2,5 Furan Dicarboxylic Acid | | Formula: | C6 H4 O5 | | SMILES: | OC(=O)c1ccc(o1)C(O)=O | | InChi: | InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10) | | Definition date: | 2016-09-23 | | Last modified: | 2017-10-13 | | Release date: | 2017-10-18 | | Identifier: | furan-2,5-dicarboxylic acid |
|
 | | 7O7 | | Name: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate | | Formula: | C33 H42 N4 O7 S2 | | SMILES: | c2(nc1ccc(cc1s2)S(N(CC(C)C)CC(C(Cc3ccccc3)NC(=O)OC5C6COC4C6CC5CO4)O)(=O)=O)NC7CC7 | | InChi: | InChI=1S/C33H42N4O7S2/c1-19(2)15-37(46(40,41)23-10-11-26-29(14-23)45-32(35-26)34-22-8-9-22)16-28(38)27(12-20-6-4-3-5-7-20)36-33(39)44-30-21-13-24-25(30)18-43-31(24)42-17-21/h3-7,10-11,14,19,21-22,24-25,27-28,30-31,38H,8-9,12-13,15-18H2,1-2H3,(H,34,35)(H,36,39)/t21-,24-,25-,27+,28-,30+,31+/m1/s1 | | Definition date: | 2016-11-21 | | Last modified: | 2017-10-13 | | Release date: | 2017-10-18 | | Identifier: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate |
|
 | | 7OA | | Name: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate | | Formula: | C33 H40 F2 N4 O7 S2 | | SMILES: | c1c(cc(cc1F)F)CC(C(CN(CC(C)C)S(c2ccc3c(c2)sc(n3)NC4CC4)(=O)=O)O)NC(=O)OC5C7COC6C7CC5CO6 | | InChi: | InChI=1S/C33H40F2N4O7S2/c1-17(2)13-39(48(42,43)23-5-6-26-29(12-23)47-32(37-26)36-22-3-4-22)14-28(40)27(9-18-7-20(34)11-21(35)8-18)38-33(41)46-30-19-10-24-25(30)16-45-31(24)44-15-19/h5-8,11-12,17,19,22,24-25,27-28,30-31,40H,3-4,9-10,13-16H2,1-2H3,(H,36,37)(H,38,41)/t19-,24-,25-,27+,28-,30+,31+/m1/s1 | | Definition date: | 2016-11-21 | | Last modified: | 2017-10-13 | | Release date: | 2017-10-18 | | Identifier: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate |
|
 | | AQV | | Name: | 2-{2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1(2H)-yl]ethyl}-1H-isoindole-1,3(2H)-dione | | Formula: | C22 H22 N2 O3 | | SMILES: | c12c(cccc1)C(N(C2=O)CC(N3c4c(C(CC3(C)C)C)cccc4)=O)=O | | InChi: | InChI=1S/C22H22N2O3/c1-14-12-22(2,3)24(18-11-7-6-8-15(14)18)19(25)13-23-20(26)16-9-4-5-10-17(16)21(23)27/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1 | | Definition date: | 2017-07-24 | | Last modified: | 2017-10-13 | | Release date: | 2017-10-18 | | Identifier: | 2-{2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1(2H)-yl]ethyl}-1H-isoindole-1,3(2H)-dione |
|
 | | B2E | | Name: | (6-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)glycine | | Formula: | C9 H11 N3 O6 | | SMILES: | CN1C(=C(C(=O)NCC(O)=O)C(=O)N(C)C1=O)O | | InChi: | InChI=1S/C9H11N3O6/c1-11-7(16)5(6(15)10-3-4(13)14)8(17)12(2)9(11)18/h16H,3H2,1-2H3,(H,10,15)(H,13,14) | | Definition date: | 2017-09-06 | | Last modified: | 2017-10-13 | | Release date: | 2017-10-18 | | Identifier: | 2-[[1,3-dimethyl-4-oxidanyl-2,6-bis(oxidanylidene)pyrimidin-5-yl]carbonylamino]ethanoic acid |
|
 | | 87U | | Name: | (3Z,6Z)-3-[(4-tert-butyl-1H-imidazol-5-yl)methylidene]-6-[[3-(4-fluorophenyl)carbonylphenyl]methylidene]piperazine-2,5-dione | | Formula: | C26 H23 F N4 O3 | | SMILES: | CC(C)(C)c1nc[nH]c1C=C2NC(=O)C(NC2=O)=Cc3cccc(c3)C(=O)c4ccc(F)cc4 | | InChi: | InChI=1S/C26H23FN4O3/c1-26(2,3)23-19(28-14-29-23)13-21-25(34)30-20(24(33)31-21)12-15-5-4-6-17(11-15)22(32)16-7-9-18(27)10-8-16/h4-14H,1-3H3,(H,28,29)(H,30,34)(H,31,33)/b20-12-,21-13- | | Definition date: | 2017-05-15 | | Last modified: | 2017-10-13 | | Release date: | 2017-10-18 | | Identifier: | (3~{Z},6~{Z})-3-[(4-~{tert}-butyl-1~{H}-imidazol-5-yl)methylidene]-6-[[3-(4-fluorophenyl)carbonylphenyl]methylidene]piperazine-2,5-dione |
|
 | | 8OV | | Name: | N-(3-{[2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)propanamide | | Formula: | C27 H30 F3 N7 O3 | | SMILES: | n1cc(c(nc1Nc2c(cc(cc2)N3CCN(C(=O)C)CC3)OC)Nc4cccc(c4)NC(CC)=O)C(F)(F)F | | InChi: | InChI=1S/C27H30F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h5-9,14-16H,4,10-13H2,1-3H3,(H,32,39)(H2,31,33,34,35) | | Definition date: | 2017-02-23 | | Last modified: | 2017-10-13 | | Release date: | 2017-10-18 | | Identifier: | N-(3-{[2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)propanamide |
|
 | | RSK | | Name: | (1S,2R)-1,2-diphenylethane-1,2-diamine | | Formula: | C14 H16 N2 | | SMILES: | N[CH]([CH](N)c1ccccc1)c2ccccc2 | | InChi: | InChI=1S/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2/t13-,14+ | | Definition date: | 2015-09-03 | | Last modified: | 2017-10-06 | | Release date: | 2017-10-11 | | Identifier: | (1S,2R)-1,2-diphenylethane-1,2-diamine |
|
 | | RUD | | Name: | [ethane6-3-(p-tolyl)propanoic acid]Ru(1,3,5-triaza-7-phosphaadamantane)Cl2 | | Formula: | C16 H24 Cl2 N3 O2 P Ru | | SMILES: | [Ru](P13CN2CN(C1)CN(C2)C3)(Cl)Cl.c1(C)ccc(cc1)CCC(=O)O | | InChi: | InChI=1S/C10H12O2.C6H12N3P.2ClH.Ru/c1-8-2-4-9(5-3-8)6-7-10(11)12 | | Definition date: | 2015-08-21 | | Last modified: | 2017-10-06 | | Release date: | 2017-10-11 | | Identifier: | 3-(4-methylphenyl)propanoic acid - dichloro(1,3,5-triaza-7lambda~5~-phosphatricyclo[3.3.1.1~3,7~]dec-7-yl)ruthenium (1:1) |
|
 | | VC1 | | Name: | methyl 3-chloro-2-(2-{2-[(4-fluorophenyl)methyl]phenyl}ethyl)-4,6-dihydroxybenzoate | | Formula: | C23 H20 Cl F O4 | | SMILES: | Oc1c(c(c(c(c1)O)Cl)CCc2ccccc2Cc3ccc(cc3)F)C(OC)=O | | InChi: | InChI=1S/C23H20ClFO4/c1-29-23(28)21-18(22(24)20(27)13-19(21)26)11-8-15-4-2-3-5-16(15)12-14-6-9-17(25)10-7-14/h2-7,9-10,13,26-27H,8,11-12H2,1H3 | | Definition date: | 2017-08-17 | | Last modified: | 2017-10-06 | | Release date: | 2017-10-11 | | Identifier: | methyl 3-chloro-2-(2-{2-[(4-fluorophenyl)methyl]phenyl}ethyl)-4,6-dihydroxybenzoate |
|
 | | VC5 | | Name: | methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate | | Formula: | C23 H21 Cl O4 | | SMILES: | Oc3cc(O)c(Cl)c(CCc1c(cccc1)Cc2ccccc2)c3C(OC)=O | | InChi: | InChI=1S/C23H21ClO4/c1-28-23(27)21-18(22(24)20(26)14-19(21)25)12-11-16-9-5-6-10-17(16)13-15-7-3-2-4-8-15/h2-10,14,25-26H,11-13H2,1H3 | | Definition date: | 2017-08-17 | | Last modified: | 2017-10-06 | | Release date: | 2017-10-11 | | Identifier: | methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate |
|
 | | 9MN | | Name: | (2~{S})-2-azanyl-6-(6-bromanylhexanoylamino)hexanoic acid | | Formula: | C12 H23 Br N2 O3 | | SMILES: | N[CH](CCCCNC(=O)CCCCCBr)C(O)=O | | InChi: | InChI=1S/C12H23BrN2O3/c13-8-4-1-2-7-11(16)15-9-5-3-6-10(14)12(17)18/h10H,1-9,14H2,(H,15,16)(H,17,18)/t10-/m0/s1 | | Definition date: | 2017-06-08 | | Last modified: | 2017-10-06 | | Release date: | 2017-10-11 | | Identifier: | (2~{S})-2-azanyl-6-(6-bromanylhexanoylamino)hexanoic acid |
|
 | | 9ON | | Name: | (2~{S})-2-methylpentanedioic acid | | Formula: | C6 H10 O4 | | SMILES: | C[CH](CCC(O)=O)C(O)=O | | InChi: | InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1 | | Definition date: | 2017-06-19 | | Last modified: | 2017-10-06 | | Release date: | 2017-10-11 | | Identifier: | (2~{S})-2-methylpentanedioic acid |
|
 | | SSK | | Name: | (1S,2S)-1,2-diphenylethane-1,2-diamine | | Formula: | C14 H16 N2 | | SMILES: | NC(C(N)c1ccccc1)c2ccccc2 | | InChi: | InChI=1S/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2/t13-,14-/m0/s1 | | Definition date: | 2015-09-03 | | Last modified: | 2017-10-06 | | Release date: | 2017-10-11 | | Identifier: | (1S,2S)-1,2-diphenylethane-1,2-diamine |
|
 | | 9YS | | Name: | 6-[(1,3-benzothiazol-6-yl)amino]-4-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-N-methylpyridine-3-carboxamide | | Formula: | C23 H23 N5 O2 S | | SMILES: | C(Cc1ccccc1)(CO)Nc2c(cnc(c2)Nc3cc4scnc4cc3)C(=O)NC | | InChi: | InChI=1S/C23H23N5O2S/c1-24-23(30)18-12-25-22(28-16-7-8-19-21(10-16)31-14-26-19)11-20(18)27-17(13-29)9-15-5-3-2-4-6-15/h2-8,10-12,14,17,29H,9,13H2,1H3,(H,24,30)(H2,25,27,28)/t17-/m0/s1 | | Definition date: | 2017-06-27 | | Last modified: | 2017-10-06 | | Release date: | 2017-10-11 | | Identifier: | 6-[(1,3-benzothiazol-6-yl)amino]-4-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-N-methylpyridine-3-carboxamide |
|
 | | 9YV | | Name: | 4-(benzylamino)-6-({4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)pyridine-3-carboxamide | | Formula: | C26 H30 N6 O2 | | SMILES: | c2(C(=O)NC1CCN(CC1)C)ccc(cc2)Nc3ncc(c(c3)NCc4ccccc4)C(=O)N | | InChi: | InChI=1S/C26H30N6O2/c1-32-13-11-21(12-14-32)31-26(34)19-7-9-20(10-8-19)30-24-15-23(22(17-29-24)25(27)33)28-16-18-5-3-2-4-6-18/h2-10,15,17,21H,11-14,16H2,1H3,(H2,27,33)(H,31,34)(H2,28,29,30) | | Definition date: | 2017-06-27 | | Last modified: | 2017-10-06 | | Release date: | 2017-10-11 | | Identifier: | 4-(benzylamino)-6-({4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)pyridine-3-carboxamide |
|
 | | 9YY | | Name: | 4-(benzylamino)-6-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyridine-3-carboxamide | | Formula: | C21 H19 N5 O2 | | SMILES: | c1(ccccc1)CNc2c(cnc(c2)Nc4cc3CC(=O)Nc3cc4)C(=O)N | | InChi: | InChI=1S/C21H19N5O2/c22-21(28)16-12-24-19(10-18(16)23-11-13-4-2-1-3-5-13)25-15-6-7-17-14(8-15)9-20(27)26-17/h1-8,10,12H,9,11H2,(H2,22,28)(H,26,27)(H2,23,24,25) | | Definition date: | 2017-06-27 | | Last modified: | 2017-10-06 | | Release date: | 2017-10-11 | | Identifier: | 4-(benzylamino)-6-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyridine-3-carboxamide |
|
 | | A8Z | | Name: | Tetrahydrodeoxycorticosterone | | Formula: | C21 H34 O3 | | SMILES: | C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]4CC[CH](C(=O)CO)[C]4(C)CC[CH]23 | | InChi: | InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1 | | Definition date: | 2017-08-17 | | Last modified: | 2017-10-06 | | Release date: | 2017-10-11 | | Identifier: | 1-[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxidanyl-ethanone |
|
 | | CGJ | | Name: | 1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine | | Formula: | C11 H11 N3 O | | SMILES: | C2OCc1nnc(n1c3c2cccc3)C | | InChi: | InChI=1S/C11H11N3O/c1-8-12-13-11-7-15-6-9-4-2-3-5-10(9)14(8)11/h2-5H,6-7H2,1H3 | | Definition date: | 2017-08-31 | | Last modified: | 2017-10-06 | | Release date: | 2017-10-11 | | Identifier: | 1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine |
|
 | | BVH | | Name: | (1R,2R,4S)-4-ethenylcyclohexane-1,2-diol | | Formula: | C8 H14 O2 | | SMILES: | C1(CCC(C=C)CC1O)O | | InChi: | InChI=1S/C8H14O2/c1-2-6-3-4-7(9)8(10)5-6/h2,6-10H,1,3-5H2/t6-,7+,8+/m0/s1 | | Definition date: | 2016-11-11 | | Last modified: | 2017-10-06 | | Release date: | 2017-10-11 | | Identifier: | (1R,2R,4S)-4-ethenylcyclohexane-1,2-diol |
|
 | | GR7 | | Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate | | Formula: | C32 H42 N2 O9 S | | SMILES: | c2(cc1COCC=CCCCCN(S(c1cc2)(=O)=O)CC(O)C(NC(OC3COC4OCCC34)=O)Cc5ccccc5)OC | | InChi: | InChI=1S/C32H42N2O9S/c1-39-25-12-13-30-24(19-25)21-40-16-9-4-2-3-8-15-34(44(30,37)38)20-28(35)27(18-23-10-6-5-7-11-23)33-32(36)43-29-22-42-31-26(29)14-17-41-31/h4-7,9-13,19,26-29,31,35H,2-3,8,14-18,20-22H2,1H3,(H,33,36)/b9-4+/t26-,27-,28+,29-,31+/m0/s1 | | Definition date: | 2017-07-28 | | Last modified: | 2017-10-06 | | Release date: | 2017-10-11 | | Identifier: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate |
|
 | | 8W2 | | Name: | 2-[3-[[4,6-bis(chloranyl)-1~{H}-indol-2-yl]methylamino]propylamino]-3~{H}-quinazolin-4-one | | Formula: | C20 H19 Cl2 N5 O | | SMILES: | Clc1cc(Cl)c2cc(CNCCCNC3=Nc4ccccc4C(=O)N3)[nH]c2c1 | | InChi: | InChI=1S/C20H19Cl2N5O/c21-12-8-16(22)15-10-13(25-18(15)9-12)11-23-6-3-7-24-20-26-17-5-2-1-4-14(17)19(28)27-20/h1-2,4-5,8-10,23,25H,3,6-7,11H2,(H2,24,26,27,28) | | Definition date: | 2017-03-15 | | Last modified: | 2017-10-06 | | Release date: | 2017-10-11 | | Identifier: | 2-[3-[[4,6-bis(chloranyl)-1~{H}-indol-2-yl]methylamino]propylamino]-3~{H}-quinazolin-4-one |
|
 | | 8Z1 | | Name: | (4R)-6-amino-3-methyl-4-(propan-2-yl)-4-[3-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | | Formula: | C22 H24 F3 N5 O | | SMILES: | N#CC=1C(c2c(OC=1N)nnc2C)(c3cc(C(F)(F)F)cc(c3)N4CCCC4)C(C)C | | InChi: | InChI=1S/C22H24F3N5O/c1-12(2)21(17(11-26)19(27)31-20-18(21)13(3)28-29-20)14-8-15(22(23,24)25)10-16(9-14)30-6-4-5-7-30/h8-10,12H,4-7,27H2,1-3H3,(H,28,29)/t21-/m0/s1 | | Definition date: | 2017-03-21 | | Last modified: | 2017-10-06 | | Release date: | 2017-10-11 | | Identifier: | (4R)-6-amino-3-methyl-4-(propan-2-yl)-4-[3-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile |
|
 | | AE7 | | Name: | (3R)-3-[1-(3H-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one | | Formula: | C19 H15 N3 O3 S | | SMILES: | n2c1ccccc1sc2n3c(O)c(c(n3)C)C4OC(=O)c5c4cccc5 | | InChi: | InChI=1S/C19H15N3O3S/c1-10-15(16-11-6-2-3-7-12(11)18(24)25-16)17(23)22(21-10)19-20-13-8-4-5-9-14(13)26-19/h2-9,16,20,23,26H,1H3/t16-/m1/s1 | | Definition date: | 2017-07-13 | | Last modified: | 2017-10-06 | | Release date: | 2017-10-11 | | Identifier: | (3R)-3-[1-(3H-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one |
|
