 | | 1XA | | Name: | 3-methyl-4-phenyl-1,2-oxazol-5-amine | | Formula: | C10 H10 N2 O | | SMILES: | n2oc(c(c1ccccc1)c2C)N | | InChi: | InChI=1S/C10H10N2O/c1-7-9(10(11)13-12-7)8-5-3-2-4-6-8/h2-6H,11H2,1H3 | | Definition date: | 2013-07-24 | | Last modified: | 2013-08-02 | | Release date: | 2013-08-07 | | Identifier: | 3-methyl-4-phenyl-1,2-oxazol-5-amine |
|
 | | 1XB | | Name: | 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide | | Formula: | C20 H18 Cl N3 O2 S | | SMILES: | Clc4ccc(C2=NC(c1onc(c1c3sc(c(c23)C)C)C)CC(=O)N)cc4 | | InChi: | InChI=1S/C20H18ClN3O2S/c1-9-11(3)27-20-16(9)18(12-4-6-13(21)7-5-12)23-14(8-15(22)25)19-17(20)10(2)24-26-19/h4-7,14H,8H2,1-3H3,(H2,22,25)/t14-/m0/s1 | | Definition date: | 2013-07-24 | | Last modified: | 2013-08-02 | | Release date: | 2013-08-07 | | Identifier: | 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide |
|
 | | 1Y3 | | Name: | (3S,7R,8aR)-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid | | Formula: | C10 H18 N2 O3 | | SMILES: | O=C(O)C1NCC2N(C1)CC(OCC)C2 | | InChi: | InChI=1S/C10H18N2O3/c1-2-15-8-3-7-4-11-9(10(13)14)6-12(7)5-8/h7-9,11H,2-6H2,1H3,(H,13,14)/t7-,8-,9+/m1/s1 | | Definition date: | 2013-07-30 | | Last modified: | 2013-08-02 | | Release date: | 2013-08-07 | | Identifier: | (3S,7R,8aR)-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid |
|
 | | 1Y5 | | Name: | (1R)-1,2,3,4-tetrahydronaphthalen-1-amine | | Formula: | C10 H13 N | | SMILES: | c1ccc2c(c1)CCCC2N | | InChi: | InChI=1S/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,11H2/t10-/m1/s1 | | Definition date: | 2013-07-31 | | Last modified: | 2013-08-02 | | Release date: | 2013-08-07 | | Identifier: | (1R)-1,2,3,4-tetrahydronaphthalen-1-amine |
|
 | | M5Z | | Name: | (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-D-glucopyranoside | | Formula: | C32 H53 N5 O14 | | SMILES: | O4C(OC3C(N)CC(N)C(O)C3OC2OC(CO)C(OC1OC(CN)C(O)C(O)C1N)C2O)C(N)C(O)C5OC(OCC45)CCc6ccccc6 | | InChi: | InChI=1S/C32H53N5O14/c33-9-15-22(40)23(41)19(36)30(45-15)50-27-16(10-38)46-32(25(27)43)51-29-21(39)13(34)8-14(35)26(29)49-31-20(37)24(42)28-17(47-31)11-44-18(48-28)7-6-12-4-2-1-3-5-12/h1-5,13-32,38-43H,6-11,33-37H2/t13-,14+,15+,16-,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+/m1/s1 | | Definition date: | 2012-07-26 | | Last modified: | 2013-08-02 | | Release date: | 2013-08-07 | | Identifier: | (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-D-glucopyranoside |
|
 | | FE9 | | Name: | iron-guanylyl pyridinol cofactor | | Formula: | C21 H23 Fe N6 O13 P S | | SMILES: | CC1=C(O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)C(=C5CC(=O)[Fe++](O)(S)(C#[O+])(C#[O+])N5C1=O)C | | InChi: | InChI=1S/C19H22N6O10P.2CO.Fe.H2O.H2S/c1-7-9(3-4-26)22-16(29)8(2)14(7)35-36(31,32)33-5-10-12(27)13(28)18(34-10)25-6-21-11-15(25)23-19(20)24-17(11)30 | | Definition date: | 2013-08-01 | | Last modified: | 2013-08-02 | | Release date: | 2013-08-07 |
|
 | | FED | | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aR)-4a-hydroxy-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate (non-preferred name) | | Formula: | C27 H35 N9 O16 P2 | | SMILES: | O=C2NC(=O)N=C3N(c1cc(c(cc1NC23O)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O | | InChi: | InChI=1S/C27H35N9O16P2/c1-10-3-12-13(4-11(10)2)35(24-27(44,34-12)25(42)33-26(43)32-24)5-14(37)18(39)15(38)6-49-53(45,46)52-54(47,48)50-7-16-19(40)20(41)23(51-16)36-9-31-17-21(28)29-8-30-22(17)36/h3-4,8-9,14-16,18-20,23,34,37-41,44H,5-7H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,33,42,43)/t14-,15+,16+,18-,19+,20+,23+,27+/m0/s1 | | Definition date: | 2012-09-24 | | Last modified: | 2013-08-02 | | Release date: | 2013-08-07 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aR)-4a-hydroxy-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate (non-preferred name) |
|
 | | EBH | | Name: | (2S)-1-bromopropan-2-ol | | Formula: | C3 H7 Br O | | SMILES: | BrCC(O)C | | InChi: | InChI=1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m0/s1 | | Definition date: | 2012-02-10 | | Last modified: | 2013-08-02 | | Release date: | 2013-08-07 | | Identifier: | (2S)-1-bromopropan-2-ol |
|
 | | AGV | | Name: | (2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol | | Formula: | C12 H17 N5 O3 | | SMILES: | OCC3N(Cc2cnc1c2ncnc1N)CC(O)C3O | | InChi: | InChI=1S/C12H17N5O3/c13-12-10-9(15-5-16-12)6(1-14-10)2-17-3-8(19)11(20)7(17)4-18/h1,5,7-8,11,14,18-20H,2-4H2,(H2,13,15,16)/t7-,8+,11-/m1/s1 | | Definition date: | 2012-12-06 | | Last modified: | 2013-08-02 | | Release date: | 2013-08-07 | | Identifier: | (2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol |
|
 | | I18 | | Name: | (4S,5R)-4,5-bis(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-imidazole | | Formula: | C16 H14 Cl2 N2 | | SMILES: | Clc1ccc(cc1)C3N=C(NC3c2ccc(Cl)cc2)C | | InChi: | InChI=1S/C16H14Cl2N2/c1-10-19-15(11-2-6-13(17)7-3-11)16(20-10)12-4-8-14(18)9-5-12/h2-9,15-16H,1H3,(H,19,20)/t15-,16+ | | Definition date: | 2013-03-08 | | Last modified: | 2013-08-02 | | Release date: | 2013-08-07 | | Identifier: | (4S,5R)-4,5-bis(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-imidazole |
|
 | | I29 | | Name: | [(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone | | Formula: | C27 H34 Cl2 N4 O3 S | | SMILES: | O=C(N1CCN(CCCS(=O)(=O)C)CC1)N4C(=NC(c2ccc(Cl)cc2)(C4(c3ccc(Cl)cc3)C)C)C | | InChi: | InChI=1S/C27H34Cl2N4O3S/c1-20-30-26(2,21-6-10-23(28)11-7-21)27(3,22-8-12-24(29)13-9-22)33(20)25(34)32-17-15-31(16-18-32)14-5-19-37(4,35)36/h6-13H,5,14-19H2,1-4H3/t26-,27+/m0/s1 | | Definition date: | 2013-03-08 | | Last modified: | 2013-08-02 | | Release date: | 2013-08-07 | | Identifier: | [(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone |
|
 | | I31 | | Name: | (4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole | | Formula: | C29 H32 Cl2 N2 O | | SMILES: | Clc1ccc(cc1)C4(N=C(c2ccc(cc2OCC)C(C)(C)C)NC4(c3ccc(Cl)cc3)C)C | | InChi: | InChI=1S/C29H32Cl2N2O/c1-7-34-25-18-21(27(2,3)4)12-17-24(25)26-32-28(5,19-8-13-22(30)14-9-19)29(6,33-26)20-10-15-23(31)16-11-20/h8-18H,7H2,1-6H3,(H,32,33)/t28-,29+ | | Definition date: | 2013-03-08 | | Last modified: | 2013-08-02 | | Release date: | 2013-08-07 | | Identifier: | (4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole |
|
 | | IC9 | | Name: | N-methyl-1-[(4-methylbenzyl)sulfonyl]methanamine | | Formula: | C10 H15 N O2 S | | SMILES: | O=S(=O)(Cc1ccc(cc1)C)CNC | | InChi: | InChI=1S/C10H15NO2S/c1-9-3-5-10(6-4-9)7-14(12,13)8-11-2/h3-6,11H,7-8H2,1-2H3 | | Definition date: | 2013-04-10 | | Last modified: | 2013-08-02 | | Release date: | 2013-08-07 | | Identifier: | N-methyl-1-[(4-methylbenzyl)sulfonyl]methanamine |
|
 | | 1BG | | Name: | (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide | | Formula: | C30 H45 N5 O3 | | SMILES: | O=C(NC(C(=O)N2CC1N(CCC1)CC2C(=O)NC4c3ccccc3CCC4)C5CCCCC5)C(NC)C | | InChi: | InChI=1S/C30H45N5O3/c1-20(31-2)28(36)33-27(22-11-4-3-5-12-22)30(38)35-18-23-14-9-17-34(23)19-26(35)29(37)32-25-16-8-13-21-10-6-7-15-24(21)25/h6-7,10,15,20,22-23,25-27,31H,3-5,8-9,11-14,16-19H2,1-2H3,(H,32,37)(H,33,36)/t20-,23+,25+,26-,27-/m0/s1 | | Definition date: | 2012-11-26 | | Last modified: | 2013-07-31 | | Release date: | 2013-01-25 | | Identifier: | (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide |
|
 | | 1AQ | | Name: | (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide | | Formula: | C31 H45 F2 N5 O5 | | SMILES: | FC1(F)CCC(CC1)C(NC(=O)C(NC)C)C(=O)N2CC5N(CC2C(=O)NC3c4c(OCC3)cccc4)CC(OCC)C5 | | InChi: | InChI=1S/C31H45F2N5O5/c1-4-42-22-15-21-16-38(30(41)27(36-28(39)19(2)34-3)20-9-12-31(32,33)13-10-20)25(18-37(21)17-22)29(40)35-24-11-14-43-26-8-6-5-7-23(24)26/h5-8,19-22,24-25,27,34H,4,9-18H2,1-3H3,(H,35,40)(H,36,39)/t19-,21+,22+,24+,25-,27-/m0/s1 | | Definition date: | 2012-11-16 | | Last modified: | 2013-07-30 | | Release date: | 2013-01-25 | | Identifier: | (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide |
|
 | | Y03 | | Name: | (2-{2-[(3,5-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid | | Formula: | C14 H12 Cl2 N O5 P | | SMILES: | Clc2cc(NC(=O)COc1ccccc1P(=O)(O)O)cc(Cl)c2 | | InChi: | InChI=1S/C14H12Cl2NO5P/c15-9-5-10(16)7-11(6-9)17-14(18)8-22-12-3-1-2-4-13(12)23(19,20)21/h1-7H,8H2,(H,17,18)(H2,19,20,21) | | Definition date: | 2012-02-02 | | Last modified: | 2013-07-26 | | Release date: | 2013-07-31 | | Identifier: | (2-{2-[(3,5-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid |
|
 | | Y04 | | Name: | (2-{2-[(2-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid | | Formula: | C14 H13 Cl N O5 P | | SMILES: | Clc2ccccc2NC(=O)COc1ccccc1P(=O)(O)O | | InChi: | InChI=1S/C14H13ClNO5P/c15-10-5-1-2-6-11(10)16-14(17)9-21-12-7-3-4-8-13(12)22(18,19)20/h1-8H,9H2,(H,16,17)(H2,18,19,20) | | Definition date: | 2012-02-01 | | Last modified: | 2013-07-26 | | Release date: | 2013-07-31 | | Identifier: | (2-{2-[(2-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid |
|
 | | Y06 | | Name: | (2-{2-[(3-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid | | Formula: | C14 H13 Cl N O5 P | | SMILES: | Clc2cc(NC(=O)COc1ccccc1P(=O)(O)O)ccc2 | | InChi: | InChI=1S/C14H13ClNO5P/c15-10-4-3-5-11(8-10)16-14(17)9-21-12-6-1-2-7-13(12)22(18,19)20/h1-8H,9H2,(H,16,17)(H2,18,19,20) | | Definition date: | 2012-02-01 | | Last modified: | 2013-07-26 | | Release date: | 2013-07-31 | | Identifier: | (2-{2-[(3-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid |
|
 | | Y07 | | Name: | [2-(2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxoethoxy)phenyl]phosphonic acid | | Formula: | C15 H12 Cl F3 N O5 P | | SMILES: | Clc2ccc(cc2NC(=O)COc1ccccc1P(=O)(O)O)C(F)(F)F | | InChi: | InChI=1S/C15H12ClF3NO5P/c16-10-6-5-9(15(17,18)19)7-11(10)20-14(21)8-25-12-3-1-2-4-13(12)26(22,23)24/h1-7H,8H2,(H,20,21)(H2,22,23,24) | | Definition date: | 2012-02-01 | | Last modified: | 2013-07-26 | | Release date: | 2013-07-31 | | Identifier: | [2-(2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxoethoxy)phenyl]phosphonic acid |
|
 | | Y09 | | Name: | (2-{2-[(3-methoxyphenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid | | Formula: | C15 H16 N O6 P | | SMILES: | O=P(O)(O)c2ccccc2OCC(=O)Nc1cccc(OC)c1 | | InChi: | InChI=1S/C15H16NO6P/c1-21-12-6-4-5-11(9-12)16-15(17)10-22-13-7-2-3-8-14(13)23(18,19)20/h2-9H,10H2,1H3,(H,16,17)(H2,18,19,20) | | Definition date: | 2012-02-01 | | Last modified: | 2013-07-26 | | Release date: | 2013-07-31 | | Identifier: | (2-{2-[(3-methoxyphenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid |
|
 | | KGT | | Name: | N-(4-carboxy-4-oxobutanoyl)-L-cysteinylglycine | | Formula: | C10 H14 N2 O7 S | | SMILES: | O=C(NCC(=O)O)C(NC(=O)CCC(=O)C(=O)O)CS | | InChi: | InChI=1S/C10H14N2O7S/c13-6(10(18)19)1-2-7(14)12-5(4-20)9(17)11-3-8(15)16/h5,20H,1-4H2,(H,11,17)(H,12,14)(H,15,16)(H,18,19)/t5-/m0/s1 | | Definition date: | 2012-10-18 | | Last modified: | 2013-07-26 | | Release date: | 2013-07-31 | | Identifier: | N-(4-carboxy-4-oxobutanoyl)-L-cysteinylglycine |
|
 | | N0B | | Name: | Adenylated Norbornene | | Formula: | C25 H36 N7 O10 P | | SMILES: | O=C(OCC2CC1C=CC2C1)NCCCCC(N)C(=O)OP([O-])(=O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5O | | InChi: | InChI=1S/C25H36N7O10P/c26-16(3-1-2-6-28-25(36)39-9-15-8-13-4-5-14(15)7-13)24(35)42-43(37,38)40-10-17-19(33)20(34)23(41-17)32-12-31-18-21(27)29-11-30-22(18)32/h4-5,11-17,19-20,23,33-34H,1-3,6-10,26H2,(H,28,36)(H,37,38)(H2,27,29,30)/p-1/t13-,14+,15+,16+,17-,19-,20+,23+/m0/s1 | | Definition date: | 2013-07-01 | | Last modified: | 2013-07-26 | | Release date: | 2013-07-31 | | Identifier: | 9-[5-O-({[(2R)-2-amino-6-({[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethoxy]carbonyl}amino)hexanoyl]oxy}phosphinato)-alpha-L-arabinofuranosyl]-9H-purin-6-amine |
|
 | | 0KB | | Name: | [2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethoxy)phenyl]phosphonic acid | | Formula: | C15 H13 F3 N O5 P | | SMILES: | FC(F)(F)c1cc(ccc1)NC(=O)COc2ccccc2P(=O)(O)O | | InChi: | InChI=1S/C15H13F3NO5P/c16-15(17,18)10-4-3-5-11(8-10)19-14(20)9-24-12-6-1-2-7-13(12)25(21,22)23/h1-8H,9H2,(H,19,20)(H2,21,22,23) | | Definition date: | 2012-01-31 | | Last modified: | 2013-07-26 | | Release date: | 2013-07-31 | | Identifier: | [2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethoxy)phenyl]phosphonic acid |
|
 | | 0KC | | Name: | {2-[2-(cyclopentylamino)-2-oxoethoxy]phenyl}phosphonic acid | | Formula: | C13 H18 N O5 P | | SMILES: | O=C(NC1CCCC1)COc2ccccc2P(=O)(O)O | | InChi: | InChI=1S/C13H18NO5P/c15-13(14-10-5-1-2-6-10)9-19-11-7-3-4-8-12(11)20(16,17)18/h3-4,7-8,10H,1-2,5-6,9H2,(H,14,15)(H2,16,17,18) | | Definition date: | 2012-01-31 | | Last modified: | 2013-07-26 | | Release date: | 2013-07-31 | | Identifier: | {2-[2-(cyclopentylamino)-2-oxoethoxy]phenyl}phosphonic acid |
|
 | | 0KG | | Name: | {2-[2-(cyclohexylamino)-2-oxoethoxy]phenyl}phosphonic acid | | Formula: | C14 H20 N O5 P | | SMILES: | O=C(NC1CCCCC1)COc2ccccc2P(=O)(O)O | | InChi: | InChI=1S/C14H20NO5P/c16-14(15-11-6-2-1-3-7-11)10-20-12-8-4-5-9-13(12)21(17,18)19/h4-5,8-9,11H,1-3,6-7,10H2,(H,15,16)(H2,17,18,19) | | Definition date: | 2012-02-02 | | Last modified: | 2013-07-26 | | Release date: | 2013-07-31 | | Identifier: | {2-[2-(cyclohexylamino)-2-oxoethoxy]phenyl}phosphonic acid |
|
