| 3RM | Name: | 5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine | Formula: | C14 H19 Br N6 O | SMILES: | Brc3ccc(OCCN2CCN(c1nnc(N)n1)CC2)cc3 | InChi: | InChI=1S/C14H19BrN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19) | Definition date: | 2011-07-19 | Last modified: | 2011-08-19 | Identifier: | 5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine |
|
| 03D | Name: | (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide | Formula: | C30 H49 N O5 | SMILES: | O=C(NC(CC1CCCCC1)C(O)C(O)CC(C)C)C(CC2CC2)CC(O)C(O)Cc3ccccc3 | InChi: | InChI=1S/C30H49NO5/c1-20(2)15-28(34)29(35)25(17-21-9-5-3-6-10-21)31-30(36)24(16-23-13-14-23)19-27(33)26(32)18-22-11-7-4-8-12-22/h4,7-8,11-12,20-21,23-29,32-35H,3,5-6,9-10,13-19H2,1-2H3,(H,31,36)/t24-,25+,26+,27+,28+,29-/m1/s1 | Definition date: | 2011-08-12 | Last modified: | 2011-08-19 | Identifier: | (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide |
|
| 613 | Name: | 4-(4-chlorophenyl)piperazine-1-carboximidamide | Formula: | C11 H15 Cl N4 | SMILES: | Clc2ccc(N1CCN(C(=[N@H])N)CC1)cc2 | InChi: | InChI=1S/C11H15ClN4/c12-9-1-3-10(4-2-9)15-5-7-16(8-6-15)11(13)14/h1-4H,5-8H2,(H3,13,14) | Definition date: | 2011-07-20 | Last modified: | 2011-08-19 | Identifier: | 4-(4-chlorophenyl)piperazine-1-carboximidamide |
|
| 6BC | Name: | 5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile | Formula: | C14 H9 Cl N4 O | SMILES: | Oc1n2ncc(C#N)c2nc(Cl)c1Cc3ccccc3 | InChi: | InChI=1S/C14H9ClN4O/c15-12-11(6-9-4-2-1-3-5-9)14(20)19-13(18-12)10(7-16)8-17-19/h1-5,8,20H,6H2 | Definition date: | 2011-03-11 | Last modified: | 2011-08-19 | Identifier: | 5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
|
| 6PB | Name: | 6-(3-bromophenyl)-7H-purin-2-amine | Formula: | C11 H8 Br N5 | SMILES: | Brc3cccc(c1nc(nc2ncnc12)N)c3 | InChi: | InChI=1S/C11H8BrN5/c12-7-3-1-2-6(4-7)8-9-10(15-5-14-9)17-11(13)16-8/h1-5H,(H3,13,14,15,16,17) | Definition date: | 2011-03-07 | Last modified: | 2011-08-19 | Identifier: | 6-(3-bromophenyl)-7H-purin-2-amine |
|
| VH1 | Name: | 2-(4-AMINOBENZYL)-1,3-DIOXO-2,3-DIHYDRO-1H-BENZO[DE]ISOQUINOLINE-5-SULFONATE | Formula: | C19 H13 N2 O5 S | SMILES: | Nc1ccc(CN2C(=O)c3cccc4cc(cc(C2=O)c34)[S](O)(=O)=O)cc1 | InChi: | InChI=1S/C19H14N2O5S/c20-13-6-4-11(5-7-13)10-21-18(22)15-3-1-2-12-8-14(27(24,25)26)9-16(17(12)15)19(21)23/h1-9H,10,20H2,(H,24,25,26)/p-1 | Definition date: | 2010-11-25 | Last modified: | 2011-08-12 |
|
| P2B | Name: | 3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol | Formula: | C19 H19 N5 O2 | SMILES: | n2c(Nc1cccnc1)cc(nc2N3CCOCC3)c4cccc(O)c4 | InChi: | InChI=1S/C19H19N5O2/c25-16-5-1-3-14(11-16)17-12-18(21-15-4-2-6-20-13-15)23-19(22-17)24-7-9-26-10-8-24/h1-6,11-13,25H,7-10H2,(H,21,22,23) | Definition date: | 2010-10-05 | Last modified: | 2011-08-12 | Identifier: | 3-[2-(morpholin-4-yl)-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol |
|
| XVE | Name: | PHENYLMETHYL N-[(2S)-4-CHLORO-3-OXO-1-PHENYL-BUTAN-2-YL]CARBAMATE | Formula: | C18 H18 Cl N O3 | SMILES: | ClCC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2 | InChi: | InChI=1S/C18H18ClNO3/c19-12-17(21)16(11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)/t16-/m0/s1 | Definition date: | 2010-11-18 | Last modified: | 2011-08-12 | Identifier: | phenylmethyl N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]carbamate |
|
| NJQ | Name: | 3-benzyl-4-({[6-(cyclohexylmethyl)pyridin-2-yl]carbonyl}amino)benzoic acid | Formula: | C27 H28 N2 O3 | SMILES: | O=C(O)c1ccc(c(c1)Cc2ccccc2)NC(=O)c3nc(ccc3)CC4CCCCC4 | InChi: | InChI=1S/C27H28N2O3/c30-26(25-13-7-12-23(28-25)17-20-10-5-2-6-11-20)29-24-15-14-21(27(31)32)18-22(24)16-19-8-3-1-4-9-19/h1,3-4,7-9,12-15,18,20H,2,5-6,10-11,16-17H2,(H,29,30)(H,31,32) | Definition date: | 2010-06-22 | Last modified: | 2011-08-12 | Identifier: | 3-benzyl-4-({[6-(cyclohexylmethyl)pyridin-2-yl]carbonyl}amino)benzoic acid |
|
| TD1 | Name: | O-[(2S)-2-amino-3-hydroxypropanoyl]-N-(2,3-dihydroxybenzoyl)-L-serine | Formula: | C13 H16 N2 O8 | SMILES: | O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(N)CO | InChi: | InChI=1S/C13H16N2O8/c14-7(4-16)13(22)23-5-8(12(20)21)15-11(19)6-2-1-3-9(17)10(6)18/h1-3,7-8,16-18H,4-5,14H2,(H,15,19)(H,20,21)/t7-,8-/m0/s1 | Definition date: | 2011-08-05 | Last modified: | 2011-08-12 | Identifier: | O-[(2S)-2-amino-3-hydroxypropanoyl]-N-(2,3-dihydroxybenzoyl)-L-serine |
|
| CB7 | Name: | (1R,4S,5R)-3-(BENZO[b]THIOPHEN-5-YL)METHOXY-2-(BENZO[b]THIOPHEN-5-YL)METHYL-1,4,5-TRIHYDROXYCYCLOHEX-2-ENE-1-CARBOXYLATE | Formula: | C25 H22 O6 S2 | SMILES: | O[CH]1C[C](O)(C(O)=O)C(=C(OCc2ccc3sccc3c2)[CH]1O)Cc4ccc5sccc5c4 | InChi: | InChI=1S/C25H22O6S2/c26-19-12-25(30,24(28)29)18(11-14-1-3-20-16(9-14)5-7-32-20)23(22(19)27)31-13-15-2-4-21-17(10-15)6-8-33-21/h1-10,19,22,26-27,30H,11-13H2,(H,28,29)/t19-,22+,25-/m1/s1 | Definition date: | 2011-01-28 | Last modified: | 2011-08-12 | Identifier: | (1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-2-(1-benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-cyclohex-2-ene-1-carboxylic acid |
|
| CB8 | Name: | (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE | Formula: | C21 H20 O6 S2 | SMILES: | O[CH]1C[C](O)(C(O)=O)C(=C(OCc2sc3ccccc3c2)[CH]1O)Cc4sccc4 | InChi: | InChI=1S/C21H20O6S2/c22-16-10-21(26,20(24)25)15(9-13-5-3-7-28-13)19(18(16)23)27-11-14-8-12-4-1-2-6-17(12)29-14/h1-8,16,18,22-23,26H,9-11H2,(H,24,25)/t16-,18+,21-/m1/s1 | Definition date: | 2011-01-28 | Last modified: | 2011-08-12 | Identifier: | (1R,4S,5R)-3-(1-benzothiophen-2-ylmethoxy)-1,4,5-trihydroxy-2-(thiophen-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid |
|
| FMV | Name: | (1S,3R,5Z,7E,14beta,17alpha,20S)-20-[5-(1-hydroxy-1-methylethyl)furan-2-yl]-9,10-secopregna-5,7,10-triene-1,3-diol | Formula: | C28 H40 O4 | SMILES: | OC(c1oc(cc1)C(C3CCC4C(=CC=C2/C(=C)C(O)CC(O)C2)CCCC34C)C)(C)C | InChi: | InChI=1S/C28H40O4/c1-17-20(15-21(29)16-24(17)30)9-8-19-7-6-14-28(5)22(10-11-23(19)28)18(2)25-12-13-26(32-25)27(3,4)31/h8-9,12-13,18,21-24,29-31H,1,6-7,10-11,14-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,28+/m0/s1 | Definition date: | 2010-08-24 | Last modified: | 2011-08-12 | Identifier: | (1S,3R,5Z,7E,14beta,17alpha,20S)-20-[5-(2-hydroxypropan-2-yl)furan-2-yl]-9,10-secopregna-5,7,10-triene-1,3-diol |
|
| HQN | Name: | benzene-1,2,4-triol | Formula: | C6 H6 O3 | SMILES: | Oc1cc(O)c(O)cc1 | InChi: | InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H | Definition date: | 2010-08-05 | Last modified: | 2011-08-12 | Identifier: | benzene-1,2,4-triol |
|
| 589 | Name: | 5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one | Formula: | C28 H31 N5 O2 | SMILES: | O=C5N(N=C(c2ccnc(NC1CCCCC1)c2)N5c4cc3ccccc3cc4)C6CCOCC6 | InChi: | InChI=1S/C28H31N5O2/c34-28-32(25-11-10-20-6-4-5-7-21(20)18-25)27(31-33(28)24-13-16-35-17-14-24)22-12-15-29-26(19-22)30-23-8-2-1-3-9-23/h4-7,10-12,15,18-19,23-24H,1-3,8-9,13-14,16-17H2,(H,29,30) | Definition date: | 2010-09-27 | Last modified: | 2011-08-12 | Identifier: | 5-[2-(cyclohexylamino)pyridin-4-yl]-4-(naphthalen-2-yl)-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one |
|
| 2IA | Name: | 2'-deoxy-2'-iodoadenosine 5'-(dihydrogen phosphate) | Formula: | C10 H13 I N5 O6 P | SMILES: | O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(I)C3O | InChi: | InChI=1S/C10H13IN5O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H2,12,13,14)(H2,18,19,20)/t4?,5-,7-,10-/m1/s1 | Definition date: | 2011-06-10 | Last modified: | 2011-08-12 | Identifier: | 2'-deoxy-2'-iodoadenosine 5'-(dihydrogen phosphate) |
|
| PLE | Name: | [(1R)-1-amino-3-methylbutyl]phosphonic acid | Formula: | C5 H14 N O3 P | SMILES: | O=P(O)(O)C(N)CC(C)C | InChi: | InChI=1S/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)/t5-/m1/s1 | Definition date: | 1999-07-08 | Last modified: | 2011-08-06 | Identifier: | [(1R)-1-amino-3-methylbutyl]phosphonic acid |
|
| NAM | Name: | NAM NAPTHYLAMINOALANINE | Formula: | C13 H14 N2 O | SMILES: | O=C(N)C(N)Cc2cccc1ccccc12 | InChi: | InChI=1S/C13H14N2O/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H2,15,16)/t12-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2011-08-06 | Identifier: | (2S)-2-amino-3-naphthalen-1-ylpropanamide (non-preferred name) |
|
| PY2 | Name: | 3-(MERCAPTOMETHYLENE)PYRIDINE | Formula: | C6 H7 N S | SMILES: | SCc1cccnc1 | InChi: | InChI=1S/C6H7NS/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2 | Definition date: | 1999-07-08 | Last modified: | 2011-08-06 | Identifier: | pyridin-3-ylmethanethiol |
|
| KTH | Name: | 2-KETOTHIAZOLE | Formula: | C4 H3 N O S | SMILES: | O=Cc1nccs1 | InChi: | InChI=1S/C4H3NOS/c6-3-4-5-1-2-7-4/h1-3H | Definition date: | 1999-07-08 | Last modified: | 2011-08-06 | Identifier: | 1,3-thiazole-2-carbaldehyde |
|
| QND | Name: | QUINALDIC ACID | Formula: | C10 H7 N O2 | SMILES: | O=C(O)c1nc2ccccc2cc1 | InChi: | InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) | Definition date: | 1999-07-08 | Last modified: | 2011-08-06 | Identifier: | quinoline-2-carboxylic acid |
|
| PHM | Name: | (3S)-3-amino-1-chloro-4-phenylbutan-2-one | Formula: | C10 H12 Cl N O | SMILES: | ClCC(=O)C(N)Cc1ccccc1 | InChi: | InChI=1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2011-08-06 | Identifier: | (3S)-3-amino-1-chloro-4-phenylbutan-2-one |
|
| SPY | Name: | pyridine-4-sulfonic acid | Formula: | C5 H5 N O3 S | SMILES: | O=S(=O)(O)c1ccncc1 | InChi: | InChI=1S/C5H5NO3S/c7-10(8,9)5-1-3-6-4-2-5/h1-4H,(H,7,8,9) | Definition date: | 1999-07-08 | Last modified: | 2011-08-06 | Identifier: | pyridine-4-sulfonic acid |
|
| BAC | Name: | N-(4-IODO-BENZYL)-FORMAMIDE | Formula: | C8 H8 I N O | SMILES: | Ic1ccc(cc1)CNC=O | InChi: | InChI=1S/C8H8INO/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4,6H,5H2,(H,10,11) | Definition date: | 1999-07-08 | Last modified: | 2011-08-06 | Identifier: | N-(4-iodobenzyl)formamide |
|
| BOP | Name: | 1-BROMO-4-METHOXYBENZENE | Formula: | C7 H7 Br O | SMILES: | 4-bromophenyl methyl ether | InChi: | InChI=1S/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3 | Definition date: | 2003-11-24 | Last modified: | 2011-08-06 | Identifier: | 1-bromo-4-methoxybenzene |
|