 | | OB9 | | Name: | (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide | | Formula: | C26 H22 F3 N O5 S | | SMILES: | c1c(O)ccc(c1)C3=C(c2ccc(cc2)O)C4CC(C3O4)S(N(CC(F)(F)F)c5ccccc5)(=O)=O | | InChi: | InChI=1S/C26H22F3NO5S/c27-26(28,29)15-30(18-4-2-1-3-5-18)36(33,34)22-14-21-23(16-6-10-19(31)11-7-16)24(25(22)35-21)17-8-12-20(32)13-9-17/h1-13,21-22,25,31-32H,14-15H2/t21-,22+,25+/m0/s1 | | Definition date: | 2015-05-28 | | Last modified: | 2016-05-27 | | Release date: | 2016-06-01 | | Identifier: | (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide |
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 | | OBT | | Name: | (1S,2R,4S)-N-(4-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide | | Formula: | C26 H21 Cl F3 N O5 S | | SMILES: | c1c(O)ccc(c1)C3=C(c2ccc(cc2)O)C4CC(C3O4)S(N(CC(F)(F)F)c5ccc(cc5)Cl)(=O)=O | | InChi: | InChI=1S/C26H21ClF3NO5S/c27-17-5-7-18(8-6-17)31(14-26(28,29)30)37(34,35)22-13-21-23(15-1-9-19(32)10-2-15)24(25(22)36-21)16-3-11-20(33)12-4-16/h1-12,21-22,25,32-33H,13-14H2/t21-,22+,25+/m0/s1 | | Definition date: | 2015-05-29 | | Last modified: | 2016-05-27 | | Release date: | 2016-06-01 | | Identifier: | (1S,2R,4S)-N-(4-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide |
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 | | 6BB | | Name: | 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-[(piperidin-4-yl)methoxy]pyridine | | Formula: | C20 H21 F N4 O | | SMILES: | c3(c1ccncc1OCC2CCNCC2)cnn(c3)c4c(F)cccc4 | | InChi: | InChI=1S/C20H21FN4O/c21-18-3-1-2-4-19(18)25-13-16(11-24-25)17-7-10-23-12-20(17)26-14-15-5-8-22-9-6-15/h1-4,7,10-13,15,22H,5-6,8-9,14H2 | | Definition date: | 2016-03-01 | | Last modified: | 2016-05-27 | | Release date: | 2016-06-01 | | Identifier: | 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-[(piperidin-4-yl)methoxy]pyridine |
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 | | 6BE | | Name: | 1-methyl-4-(4-{4-[3-(2-methylpropoxy)pyridin-4-yl]-1H-pyrazol-1-yl}phenyl)piperazine | | Formula: | C23 H29 N5 O | | SMILES: | c1ncc(OCC(C)C)c(c1)c2cn(nc2)c3ccc(cc3)N4CCN(CC4)C | | InChi: | InChI=1S/C23H29N5O/c1-18(2)17-29-23-15-24-9-8-22(23)19-14-25-28(16-19)21-6-4-20(5-7-21)27-12-10-26(3)11-13-27/h4-9,14-16,18H,10-13,17H2,1-3H3 | | Definition date: | 2016-03-01 | | Last modified: | 2016-05-27 | | Release date: | 2016-06-01 | | Identifier: | 1-methyl-4-(4-{4-[3-(2-methylpropoxy)pyridin-4-yl]-1H-pyrazol-1-yl}phenyl)piperazine |
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 | | 6BF | | Name: | 1-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-yl}-1H-pyrazol-1-yl)phenyl]piperazine | | Formula: | C25 H32 N6 O | | SMILES: | c2ncc(OCC1CCNCC1)c(c2)c3cn(nc3)c4ccc(cc4)N5CCN(CC5)C | | InChi: | InChI=1S/C25H32N6O/c1-29-12-14-30(15-13-29)22-2-4-23(5-3-22)31-18-21(16-28-31)24-8-11-27-17-25(24)32-19-20-6-9-26-10-7-20/h2-5,8,11,16-18,20,26H,6-7,9-10,12-15,19H2,1H3 | | Definition date: | 2016-03-01 | | Last modified: | 2016-05-27 | | Release date: | 2016-06-01 | | Identifier: | 1-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-yl}-1H-pyrazol-1-yl)phenyl]piperazine |
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 | | 6BJ | | Name: | N-[(pyridin-2-yl)methyl]-4-[4-(pyridin-4-yl)-1H-pyrazol-1-yl]benzamide | | Formula: | C21 H17 N5 O | | SMILES: | c2(c1ccncc1)cn(nc2)c3ccc(cc3)C(=O)NCc4ccccn4 | | InChi: | InChI=1S/C21H17N5O/c27-21(24-14-19-3-1-2-10-23-19)17-4-6-20(7-5-17)26-15-18(13-25-26)16-8-11-22-12-9-16/h1-13,15H,14H2,(H,24,27) | | Definition date: | 2016-03-01 | | Last modified: | 2016-05-27 | | Release date: | 2016-06-01 | | Identifier: | N-[(pyridin-2-yl)methyl]-4-[4-(pyridin-4-yl)-1H-pyrazol-1-yl]benzamide |
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 | | 6G3 | | Name: | N-{4-[8-amino-3-(propan-2-yl)imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl}-N'-[3-(trifluoromethyl)phenyl]urea | | Formula: | C27 H23 F3 N6 O | | SMILES: | c2nc(c1c(nc(C(C)C)n1c2)c3ccc(c4ccccc34)NC(Nc5cc(ccc5)C(F)(F)F)=O)N | | InChi: | InChI=1S/C27H23F3N6O/c1-15(2)25-35-22(23-24(31)32-12-13-36(23)25)20-10-11-21(19-9-4-3-8-18(19)20)34-26(37)33-17-7-5-6-16(14-17)27(28,29)30/h3-15H,1-2H3,(H2,31,32)(H2,33,34,37) | | Definition date: | 2016-04-04 | | Last modified: | 2016-05-27 | | Release date: | 2016-06-01 | | Identifier: | N-{4-[8-amino-3-(propan-2-yl)imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl}-N'-[3-(trifluoromethyl)phenyl]urea |
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 | | BC8 | | Name: | beta-citryl-L-glutamic acid | | Formula: | C11 H15 N O10 | | SMILES: | OC(=O)CC(O)(CC(O)=O)C(=O)NC(C(=O)O)CCC(O)=O | | InChi: | InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-/m0/s1 | | Definition date: | 2015-06-01 | | Last modified: | 2016-05-27 | | Release date: | 2016-06-01 | | Identifier: | N-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]-L-glutamic acid |
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 | | RUH | | Name: | (ethane6-5,8,9,10-tetrahydroanthracene)Ru(II)(ethylene-diamine)Cl | | Formula: | C16 H22 Cl N2 Ru | | SMILES: | [Ru]493215(C=68C1=C2C3=C4C5=6CC=7CC=CCC=7C8)(NCCN9)Cl | | InChi: | InChI=1S/C14H10.C2H6N2.ClH.Ru/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1 | | Definition date: | 2015-07-29 | | Last modified: | 2016-05-27 | | Release date: | 2016-06-01 | | Identifier: | chloro(ethane-1,2-diylbisazanido-kappaN)[(1,2,3,4,4a,9a-eta)-5,8,9,10-tetrahydroanthracene-1,2,3,4-tetrayl]ruthenium |
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 | | 5XK | | Name: | 6-chloranyl-3-(2-ethylbutyl)-4~{H}-pyrrolo[1,2-a]quinazolin-5-one | | Formula: | C17 H19 Cl N2 O | | SMILES: | CCC(CC)Cc1ccn2c1NC(=O)c3c(Cl)cccc23 | | InChi: | InChI=1S/C17H19ClN2O/c1-3-11(4-2)10-12-8-9-20-14-7-5-6-13(18)15(14)17(21)19-16(12)20/h5-9,11H,3-4,10H2,1-2H3,(H,19,21) | | Definition date: | 2015-12-22 | | Last modified: | 2016-05-27 | | Release date: | 2016-06-01 | | Identifier: | 6-chloranyl-3-(2-ethylbutyl)-4~{H}-pyrrolo[1,2-a]quinazolin-5-one |
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 | | 5XL | | Name: | 6-chloranyl-3-[(dimethylamino)methyl]-4~{H}-pyrrolo[1,2-a]quinazolin-5-one | | Formula: | C14 H14 Cl N3 O | | SMILES: | CN(C)Cc1ccn2c1NC(=O)c3c(Cl)cccc23 | | InChi: | InChI=1S/C14H14ClN3O/c1-17(2)8-9-6-7-18-11-5-3-4-10(15)12(11)14(19)16-13(9)18/h3-7H,8H2,1-2H3,(H,16,19) | | Definition date: | 2015-12-22 | | Last modified: | 2016-05-27 | | Release date: | 2016-06-01 | | Identifier: | 6-chloranyl-3-[(dimethylamino)methyl]-4~{H}-pyrrolo[1,2-a]quinazolin-5-one |
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 | | 5XM | | Name: | (3~{R})-3-(piperidin-1-ylmethyl)-2,3-dihydro-1~{H}-pyrrolo[1,2-a]quinazolin-5-one | | Formula: | C17 H21 N3 O | | SMILES: | O=C1N=C2[CH](CCN2c3ccccc13)CN4CCCCC4 | | InChi: | InChI=1S/C17H21N3O/c21-17-14-6-2-3-7-15(14)20-11-8-13(16(20)18-17)12-19-9-4-1-5-10-19/h2-3,6-7,13H,1,4-5,8-12H2/t13-/m1/s1 | | Definition date: | 2015-12-22 | | Last modified: | 2016-05-27 | | Release date: | 2016-06-01 | | Identifier: | (3~{R})-3-(piperidin-1-ylmethyl)-2,3-dihydro-1~{H}-pyrrolo[1,2-a]quinazolin-5-one |
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 | | 4RL | | Name: | N-{[(2S,5S)-1-benzyl-5-(2-{[(2S,3S)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl)-3,6-dioxopiperazin-2-yl]methyl}-L-alpha-asparagine | | Formula: | C28 H42 N6 O7 | | SMILES: | C1(N(C(C(=O)NC1CC(NC(C(=O)NC(C)(C)C)C(C)CC)=O)CNC(C(N)CC(O)=O)=O)Cc2ccccc2)=O | | InChi: | InChI=1S/C28H42N6O7/c1-6-16(2)23(26(40)33-28(3,4)5)32-21(35)13-19-27(41)34(15-17-10-8-7-9-11-17)20(25(39)31-19)14-30-24(38)18(29)12-22(36)37/h7-11,16,18-20,23H,6,12-15,29H2,1-5H3,(H,30,38)(H,31,39)(H,32,35)(H,33,40)(H,36,37)/t16-,18-,19-,20-,23-/m0/s1 | | Definition date: | 2015-05-15 | | Last modified: | 2016-05-27 | | Release date: | 2016-06-01 | | Identifier: | N-{[(2S,5S)-1-benzyl-5-(2-{[(2S,3S)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl)-3,6-dioxopiperazin-2-yl]methyl}-L-alpha-asparagine |
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 | | 5FL | | Name: | 3-(pyridin-4-yl)benzoic acid | | Formula: | C12 H9 N O2 | | SMILES: | c2c(c1cccc(c1)C(=O)O)ccnc2 | | InChi: | InChI=1S/C12H9NO2/c14-12(15)11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-8H,(H,14,15) | | Definition date: | 2015-09-21 | | Last modified: | 2016-05-27 | | Release date: | 2016-06-01 | | Identifier: | 3-(pyridin-4-yl)benzoic acid |
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 | | K67 | | Name: | N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide) | | Formula: | C29 H30 N2 O7 S2 | | SMILES: | O=S(=O)(Nc2c1ccccc1c(cc2CC(C)=O)NS(=O)(=O)c3ccc(cc3)OCC)c4ccc(cc4)OCC | | InChi: | InChI=1S/C29H30N2O7S2/c1-4-37-22-10-14-24(15-11-22)39(33,34)30-28-19-21(18-20(3)32)29(27-9-7-6-8-26(27)28)31-40(35,36)25-16-12-23(13-17-25)38-5-2/h6-17,19,30-31H,4-5,18H2,1-3H3 | | Definition date: | 2015-06-04 | | Last modified: | 2016-05-20 | | Release date: | 2016-05-25 | | Identifier: | N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide) |
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 | | 7P3 | | Name: | 2-[(2-carboxyphenyl)amino]-5-[(5-phosphonopentyl)oxy]benzoic acid | | Formula: | C19 H22 N O8 P | | SMILES: | c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCCCP(O)(O)=O)C(=O)O | | InChi: | InChI=1S/C19H22NO8P/c21-18(22)14-6-2-3-7-16(14)20-17-9-8-13(12-15(17)19(23)24)28-10-4-1-5-11-29(25,26)27/h2-3,6-9,12,20H,1,4-5,10-11H2,(H,21,22)(H,23,24)(H2,25,26,27) | | Definition date: | 2015-05-29 | | Last modified: | 2016-05-20 | | Release date: | 2016-05-25 | | Identifier: | 2-[(2-carboxyphenyl)amino]-5-[(5-phosphonopentyl)oxy]benzoic acid |
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 | | A9H | | Name: | Abietic acid | | Formula: | C20 H30 O2 | | SMILES: | O=C(O)C1(CCCC2(C3C(=CCC12)C=C(CC3)C(C)C)C)C | | InChi: | InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 | | Definition date: | 2013-07-22 | | Last modified: | 2016-05-20 | | Release date: | 2016-05-25 | | Identifier: | (5beta)-abieta-7,13-dien-18-oic acid |
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 | | OE2 | | Name: | PSAMMAPLIN C | | Formula: | C11 H14 Br N3 O5 S | | SMILES: | N[S](=O)(=O)CCNC(=O)C(Cc1ccc(O)c(Br)c1)=NO | | InChi: | InChI=1S/C11H14BrN3O5S/c12-8-5-7(1-2-10(8)16)6-9(15-18)11(17)14-3-4-21(13,19)20/h1-2,5,16,18H,3-4,6H2,(H,14,17)(H2,13,19,20)/b15-9+ | | Definition date: | 2015-06-26 | | Last modified: | 2016-05-20 | | Release date: | 2016-05-25 | | Identifier: | (2E)-3-(3-bromanyl-4-oxidanyl-phenyl)-2-hydroxyimino-N-(2-sulfamoylethyl)propanamide |
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 | | 6BZ | | Name: | 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one | | Formula: | C22 H22 Cl N7 O2 | | SMILES: | c2c(N1C=CN=C(C1=O)C)ccc(c2Cl)C=3C(N(c4c(C=3)cnc(n4)NC)CCCN)=O | | InChi: | InChI=1S/C22H22ClN7O2/c1-13-20(31)29(9-7-26-13)15-4-5-16(18(23)11-15)17-10-14-12-27-22(25-2)28-19(14)30(21(17)32)8-3-6-24/h4-5,7,9-12H,3,6,8,24H2,1-2H3,(H,25,27,28) | | Definition date: | 2016-03-07 | | Last modified: | 2016-05-20 | | Release date: | 2016-05-25 | | Identifier: | 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one |
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 | | 6EJ | | Name: | (1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one | | Formula: | C24 H26 F N5 O3 | | SMILES: | c6c1c2c(C(CN2C(C=C1)=O)CN3CCC(CC3)NCc5cc4OCCOc4nn5)c(c6)F | | InChi: | InChI=1S/C24H26FN5O3/c25-19-3-1-15-2-4-21(31)30-14-16(22(19)23(15)30)13-29-7-5-17(6-8-29)26-12-18-11-20-24(28-27-18)33-10-9-32-20/h1-4,11,16-17,26H,5-10,12-14H2/t16-/m1/s1 | | Definition date: | 2016-03-23 | | Last modified: | 2016-05-20 | | Release date: | 2016-05-25 | | Identifier: | (1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one |
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 | | 6ES | | Name: | (2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(pentanoyloxy)propan-2-yl decanoate | | Formula: | C24 H45 O13 P | | SMILES: | CCCCC(OCC(COP(O)(OC1C(C(C(C(C1O)O)O)O)O)=O)OC(=O)CCCCCCCCC)=O | | InChi: | InChI=1S/C24H45O13P/c1-3-5-7-8-9-10-11-13-18(26)36-16(14-34-17(25)12-6-4-2)15-35-38(32,33)37-24-22(30)20(28)19(27)21(29)23(24)31/h16,19-24,27-31H,3-15H2,1-2H3,(H,32,33)/t16-,19-,20-,21-,22+,23-,24+/m0/s1 | | Definition date: | 2016-03-23 | | Last modified: | 2016-05-20 | | Release date: | 2016-05-25 | | Identifier: | (2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(pentanoyloxy)propan-2-yl decanoate |
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 | | 6GN | | Name: | 1-(17-amino-5,8-dioxo-12,15-dioxa-4,9-diazaheptadecan-1-yl)-4-{[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium | | Formula: | C33 H45 N5 O7 S2 | | SMILES: | C(N)COCCOCCNC(=O)CCC(NCCC[n+]3ccc(Cc2[n+](c1c(cccc1)s2)CCCS(O)(=O)=O)c4c3cccc4)=O | | InChi: | InChI=1S/C33H43N5O7S2/c34-14-20-44-22-23-45-21-16-36-32(40)12-11-31(39)35-15-5-17-37-19-13-26(27-7-1-2-8-28(27)37)25-33-38(18-6-24-47(41,42)43)29-9-3-4-10-30(29)46-33/h1-4,7-10,13,19H,5-6,11-12,14-18,20-25,34H2,(H-2,35,36,39,40,41,42,43)/p+2 | | Definition date: | 2016-04-06 | | Last modified: | 2016-05-20 | | Release date: | 2016-05-25 | | Identifier: | 1-(17-amino-5,8-dioxo-12,15-dioxa-4,9-diazaheptadecan-1-yl)-4-{[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium |
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 | | 6H5 | | Name: | 4-[(N-{[2-(3-methoxyphenoxy)-6-(piperidin-1-yl)phenyl]methyl}carbamimidoyl)carbamoyl]-L-phenylalanine | | Formula: | C30 H35 N5 O5 | | SMILES: | N(C(=N)NCc1c(cccc1Oc2cccc(c2)OC)N3CCCCC3)C(=O)c4ccc(cc4)CC(C(=O)O)N | | InChi: | InChI=1S/C30H35N5O5/c1-39-22-7-5-8-23(18-22)40-27-10-6-9-26(35-15-3-2-4-16-35)24(27)19-33-30(32)34-28(36)21-13-11-20(12-14-21)17-25(31)29(37)38/h5-14,18,25H,2-4,15-17,19,31H2,1H3,(H,37,38)(H3,32,33,34,36)/t25-/m0/s1 | | Definition date: | 2016-04-08 | | Last modified: | 2016-05-20 | | Release date: | 2016-05-25 | | Identifier: | 4-[(N-{[2-(3-methoxyphenoxy)-6-(piperidin-1-yl)phenyl]methyl}carbamimidoyl)carbamoyl]-L-phenylalanine |
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 | | 6HO | | Name: | (2,5-dihydro-1H-pyrrol-1-yl)(3-fluorophenyl)methanone | | Formula: | C11 H10 F N O | | SMILES: | c1(cc(ccc1)C(=O)N2CC=CC2)F | | InChi: | InChI=1S/C11H10FNO/c12-10-5-3-4-9(8-10)11(14)13-6-1-2-7-13/h1-5,8H,6-7H2 | | Definition date: | 2016-04-12 | | Last modified: | 2016-05-20 | | Release date: | 2016-05-25 | | Identifier: | (2,5-dihydro-1H-pyrrol-1-yl)(3-fluorophenyl)methanone |
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 | | 6HP | | Name: | 1,3-dimethyl-6-(2-methylpropoxy)pyrimidine-2,4(1H,3H)-dione | | Formula: | C10 H16 N2 O3 | | SMILES: | CC(COC=1N(C(=O)N(C(C=1)=O)C)C)C | | InChi: | InChI=1S/C10H16N2O3/c1-7(2)6-15-9-5-8(13)11(3)10(14)12(9)4/h5,7H,6H2,1-4H3 | | Definition date: | 2016-04-12 | | Last modified: | 2016-05-20 | | Release date: | 2016-05-25 | | Identifier: | 1,3-dimethyl-6-(2-methylpropoxy)pyrimidine-2,4(1H,3H)-dione |
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