 | | 1FD | | Name: | 1-[4-(trifluoromethoxy)phenyl]methanamine | | Formula: | C8 H8 F3 N O | | SMILES: | FC(F)(F)Oc1ccc(cc1)CN | | InChi: | InChI=1S/C8H8F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H,5,12H2 | | Definition date: | 2013-01-15 | | Last modified: | 2013-02-01 | | Release date: | 2013-02-01 | | Identifier: | 1-[4-(trifluoromethoxy)phenyl]methanamine |
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 | | 1FE | | Name: | N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)glycinamide | | Formula: | C9 H10 N4 O2 | | SMILES: | O=C(Nc1ccc2c(c1)NC(=O)N2)CN | | InChi: | InChI=1S/C9H10N4O2/c10-4-8(14)11-5-1-2-6-7(3-5)13-9(15)12-6/h1-3H,4,10H2,(H,11,14)(H2,12,13,15) | | Definition date: | 2013-01-15 | | Last modified: | 2013-02-01 | | Release date: | 2013-02-01 | | Identifier: | N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)glycinamide |
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 | | 1FF | | Name: | 1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid | | Formula: | C11 H10 N2 O2 | | SMILES: | O=C(O)c2c(c1ccccc1)n(nc2)C | | InChi: | InChI=1S/C11H10N2O2/c1-13-10(8-5-3-2-4-6-8)9(7-12-13)11(14)15/h2-7H,1H3,(H,14,15) | | Definition date: | 2013-01-15 | | Last modified: | 2013-02-01 | | Release date: | 2013-02-01 | | Identifier: | 1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid |
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 | | 1FG | | Name: | 2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one | | Formula: | C21 H22 N4 O2 | | SMILES: | O=C1N=C(Nc2ccccc12)CN(C)CC(=O)N4c3ccccc3CCC4 | | InChi: | InChI=1S/C21H22N4O2/c1-24(13-19-22-17-10-4-3-9-16(17)21(27)23-19)14-20(26)25-12-6-8-15-7-2-5-11-18(15)25/h2-5,7,9-11H,6,8,12-14H2,1H3,(H,22,23,27) | | Definition date: | 2013-01-15 | | Last modified: | 2013-02-01 | | Release date: | 2013-02-01 | | Identifier: | 2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one |
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 | | 1RO | | Name: | (5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one | | Formula: | C18 H13 N3 O S2 | | SMILES: | O=C1N=C(S/C1=C/c3cc2cccnc2cc3)NCc4sccc4 | | InChi: | InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)/b16-10+ | | Definition date: | 2012-05-04 | | Last modified: | 2013-02-01 | | Release date: | 2013-02-01 | | Identifier: | (5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one |
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 | | EMJ | | Name: | 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione | | Formula: | C17 H26 O4 | | SMILES: | O=C1C=C(O)C(=O)C(=C1O)CCCCCCCCCCC | | InChi: | InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3 | | Definition date: | 2012-09-28 | | Last modified: | 2013-02-01 | | Release date: | 2013-02-01 | | Identifier: | 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione |
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 | | FOB | | Name: | [(1R)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid | | Formula: | C10 H15 N2 O5 P | | SMILES: | O=C(N(O)CCC(c1ccncc1)P(=O)(O)O)C | | InChi: | InChI=1S/C10H15N2O5P/c1-8(13)12(14)7-4-10(18(15,16)17)9-2-5-11-6-3-9/h2-3,5-6,10,14H,4,7H2,1H3,(H2,15,16,17)/t10-/m1/s1 | | Definition date: | 2012-07-26 | | Last modified: | 2013-02-01 | | Release date: | 2013-02-01 | | Identifier: | [(1R)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid |
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 | | FOQ | | Name: | [(1S)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid | | Formula: | C10 H15 N2 O5 P | | SMILES: | O=C(N(O)CCC(c1ccncc1)P(=O)(O)O)C | | InChi: | InChI=1S/C10H15N2O5P/c1-8(13)12(14)7-4-10(18(15,16)17)9-2-5-11-6-3-9/h2-3,5-6,10,14H,4,7H2,1H3,(H2,15,16,17)/t10-/m0/s1 | | Definition date: | 2012-07-26 | | Last modified: | 2013-02-01 | | Release date: | 2013-02-01 | | Identifier: | [(1S)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid |
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 | | I43 | | Name: | 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-4-methoxy-1,5-dimethylpyrimidin-2(1H)-one | | Formula: | C11 H16 N2 O4 | | SMILES: | O=C1N=C(OC)C(=C(/C=C(/CO)CO)N1C)C | | InChi: | InChI=1S/C11H16N2O4/c1-7-9(4-8(5-14)6-15)13(2)11(16)12-10(7)17-3/h4,14-15H,5-6H2,1-3H3 | | Definition date: | 2013-01-24 | | Last modified: | 2013-02-01 | | Release date: | 2013-02-01 | | Identifier: | 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-4-methoxy-1,5-dimethylpyrimidin-2(1H)-one |
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 | | I51 | | Name: | 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione | | Formula: | C9 H12 N2 O4 | | SMILES: | O=C1NC(C=C(/CO)CO)=C(C(=O)N1)C | | InChi: | InChI=1S/C9H12N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h2,12-13H,3-4H2,1H3,(H2,10,11,14,15) | | Definition date: | 2013-01-24 | | Last modified: | 2013-02-01 | | Release date: | 2013-02-01 | | Identifier: | 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione |
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 | | J94 | | Name: | (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium | | Formula: | C21 H20 N O6 | | SMILES: | O=C2OC(c3ccc1OCOc1c23)C5c4cc6OCOc6cc4CC[N+]5(C)C | | InChi: | InChI=1S/C21H20NO6/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3/q+1/t18-,19+/m0/s1 | | Definition date: | 2013-01-15 | | Last modified: | 2013-02-01 | | Release date: | 2013-02-01 | | Identifier: | (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium |
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 | | SNU | | Name: | 4-(1H-pyrrol-1-yl)aniline | | Formula: | C10 H10 N2 | | SMILES: | c1(ccc(cc1)n2cccc2)N | | InChi: | InChI=1S/C10H10N2/c11-9-3-5-10(6-4-9)12-7-1-2-8-12/h1-8H,11H2 | | Definition date: | 2011-07-11 | | Last modified: | 2013-01-25 | | Release date: | 2013-01-25 | | Identifier: | 4-(1H-pyrrol-1-yl)aniline |
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 | | PVG | | Name: | Phycoviolobilin, green light-absorbing form | | Formula: | C33 H40 N4 O6 | | SMILES: | CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C | | InChi: | InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13,15,27,35H,7-12,14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13+,28-15-/t27-/m0/s1 | | Definition date: | 2012-11-12 | | Last modified: | 2013-01-25 | | Release date: | 2013-01-25 | | Identifier: | 3-[5-[[(2S)-3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-2-[(Z)-[5-[(E)-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid |
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 | | 0NX | | Name: | (5-phenyl-1,2-oxazol-3-yl)methanol | | Formula: | C10 H9 N O2 | | SMILES: | OCc2noc(c1ccccc1)c2 | | InChi: | InChI=1S/C10H9NO2/c12-7-9-6-10(13-11-9)8-4-2-1-3-5-8/h1-6,12H,7H2 | | Definition date: | 2012-03-27 | | Last modified: | 2013-01-25 | | Release date: | 2013-01-25 | | Identifier: | (5-phenyl-1,2-oxazol-3-yl)methanol |
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 | | 0VE | | Name: | 3-[8-({4-[ethyl(2-hydroxyethyl)amino]phenyl}amino)imidazo[1,2-a]pyrazin-5-yl]phenol | | Formula: | C22 H23 N5 O2 | | SMILES: | n1c(c3nccn3c(c1)c2cccc(O)c2)Nc4ccc(N(CC)CCO)cc4 | | InChi: | InChI=1S/C22H23N5O2/c1-2-26(12-13-28)18-8-6-17(7-9-18)25-21-22-23-10-11-27(22)20(15-24-21)16-4-3-5-19(29)14-16/h3-11,14-15,28-29H,2,12-13H2,1H3,(H,24,25) | | Definition date: | 2012-07-10 | | Last modified: | 2013-01-25 | | Release date: | 2013-01-25 | | Identifier: | 3-[8-({4-[ethyl(2-hydroxyethyl)amino]phenyl}amino)imidazo[1,2-a]pyrazin-5-yl]phenol |
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 | | 0VF | | Name: | 4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic acid | | Formula: | C25 H24 N6 O5 S | | SMILES: | O=C(O)c1ccc(cc1)C(=O)NC5CCN(c2nc(c3ncsc3n2)Nc4ccc(OC)c(OC)c4)C5 | | InChi: | InChI=1S/C25H24N6O5S/c1-35-18-8-7-16(11-19(18)36-2)27-21-20-23(37-13-26-20)30-25(29-21)31-10-9-17(12-31)28-22(32)14-3-5-15(6-4-14)24(33)34/h3-8,11,13,17H,9-10,12H2,1-2H3,(H,28,32)(H,33,34)(H,27,29,30)/t17-/m0/s1 | | Definition date: | 2012-07-10 | | Last modified: | 2013-01-25 | | Release date: | 2013-01-25 | | Identifier: | 4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic acid |
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 | | 0VG | | Name: | N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine | | Formula: | C22 H22 N6 | | SMILES: | n1ccn2nc(cc(c12)Nc4nc(N3C(C)CCC3)ccc4)c5ccccc5 | | InChi: | InChI=1S/C22H22N6/c1-16-7-6-13-27(16)21-11-5-10-20(25-21)24-19-15-18(17-8-3-2-4-9-17)26-28-14-12-23-22(19)28/h2-5,8-12,14-16H,6-7,13H2,1H3,(H,24,25)/t16-/m0/s1 | | Definition date: | 2012-07-12 | | Last modified: | 2013-01-25 | | Release date: | 2013-01-25 | | Identifier: | N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine |
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 | | BCK | | Name: | (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol | | Formula: | C11 H12 N2 O | | SMILES: | OCc2c(c1ccccc1)n(nc2)C | | InChi: | InChI=1S/C11H12N2O/c1-13-11(10(8-14)7-12-13)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3 | | Definition date: | 2012-03-27 | | Last modified: | 2013-01-25 | | Release date: | 2013-01-25 | | Identifier: | (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol |
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 | | 1G0 | | Name: | cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol | | Formula: | C22 H20 N4 O2 | | SMILES: | n1ccn2c(c1N)c(nc2C3CC(O)C3)c5ccc(Oc4ccccc4)cc5 | | InChi: | InChI=1S/C22H20N4O2/c23-21-20-19(25-22(15-12-16(27)13-15)26(20)11-10-24-21)14-6-8-18(9-7-14)28-17-4-2-1-3-5-17/h1-11,15-16,27H,12-13H2,(H2,23,24)/t15-,16+ | | Definition date: | 2013-01-22 | | Last modified: | 2013-01-25 | | Release date: | 2013-01-25 | | Identifier: | cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol |
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 | | 1G5 | | Name: | HMB-Val-Ser-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form | | Formula: | C28 H40 N4 O7 S | | SMILES: | O=S(=O)(C)CCC(NC(=O)C(NC(=O)C(NC(=O)c1cccc(O)c1C)C(C)C)CO)Cc2ccc(cc2)CN | | InChi: | InChI=1S/C28H40N4O7S/c1-17(2)25(32-26(35)22-6-5-7-24(34)18(22)3)28(37)31-23(16-33)27(36)30-21(12-13-40(4,38)39)14-19-8-10-20(15-29)11-9-19/h5-11,17,21,23,25,33-34H,12-16,29H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)/t21-,23+,25+/m1/s1 | | Definition date: | 2013-01-22 | | Last modified: | 2013-01-25 | | Release date: | 2013-01-25 | | Identifier: | N-(3-hydroxy-2-methylbenzoyl)-L-valyl-N-[(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-yl]-L-serinamide |
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 | | MMJ | | Name: | N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine | | Formula: | C12 H14 N2 S | | SMILES: | n1c(c(sc1c2ccccc2)CNC)C | | InChi: | InChI=1S/C12H14N2S/c1-9-11(8-13-2)15-12(14-9)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3 | | Definition date: | 2012-03-29 | | Last modified: | 2013-01-25 | | Release date: | 2013-01-25 | | Identifier: | N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine |
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 | | MOK | | Name: | 5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid | | Formula: | C11 H9 N O3 | | SMILES: | O=C(O)c2c(onc2c1ccccc1)C | | InChi: | InChI=1S/C11H9NO3/c1-7-9(11(13)14)10(12-15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14) | | Definition date: | 2012-03-28 | | Last modified: | 2013-01-25 | | Release date: | 2013-01-25 | | Identifier: | 5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid |
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 | | MPK | | Name: | (5-methyl-3-phenyl-1,2-oxazol-4-yl)methanol | | Formula: | C11 H11 N O2 | | SMILES: | n1oc(c(c1c2ccccc2)CO)C | | InChi: | InChI=1S/C11H11NO2/c1-8-10(7-13)11(12-14-8)9-5-3-2-4-6-9/h2-6,13H,7H2,1H3 | | Definition date: | 2012-03-28 | | Last modified: | 2013-01-25 | | Release date: | 2013-01-25 | | Identifier: | (5-methyl-3-phenyl-1,2-oxazol-4-yl)methanol |
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 | | BTE | | Name: | 2,1,3-benzothiadiazol-4-amine | | Formula: | C6 H5 N3 S | | SMILES: | n1snc2c(cccc12)N | | InChi: | InChI=1S/C6H5N3S/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2 | | Definition date: | 2012-04-11 | | Last modified: | 2013-01-25 | | Release date: | 2013-01-25 | | Identifier: | 2,1,3-benzothiadiazol-4-amine |
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 | | FBB | | Name: | 6-fluoro-1,3-benzothiazol-2-amine | | Formula: | C7 H5 F N2 S | | SMILES: | Fc1ccc2nc(sc2c1)N | | InChi: | InChI=1S/C7H5FN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10) | | Definition date: | 2012-03-28 | | Last modified: | 2013-01-25 | | Release date: | 2013-01-25 | | Identifier: | 6-fluoro-1,3-benzothiazol-2-amine |
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