 | | KJY | | Name: | 2,4-dihydroxy-3,6-dimethylbenzaldehyde | | Formula: | C9 H10 O3 | | SMILES: | Cc1cc(c(c(O)c1C=O)C)O | | InChi: | InChI=1S/C9H10O3/c1-5-3-8(11)6(2)9(12)7(5)4-10/h3-4,11-12H,1-2H3 | | Definition date: | 2018-12-19 | | Last modified: | 2019-08-09 | | Release date: | 2019-08-14 | | Identifier: | 2,4-dihydroxy-3,6-dimethylbenzaldehyde |
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 | | KRK | | Name: | 3-[2-[(3~{S})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine | | Formula: | C14 H13 F N6 | | SMILES: | F[CH]1CCN(C1)c2nccc(n2)c3cnn4ncccc34 | | InChi: | InChI=1S/C14H13FN6/c15-10-4-7-20(9-10)14-16-6-3-12(19-14)11-8-18-21-13(11)2-1-5-17-21/h1-3,5-6,8,10H,4,7,9H2/t10-/m0/s1 | | Definition date: | 2019-06-19 | | Last modified: | 2019-06-21 | | Release date: | 2019-06-26 | | Identifier: | 3-[2-[(3~{S})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine |
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 | | KLD | | Name: | 6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine | | Formula: | C21 H27 F2 N3 | | SMILES: | c1(cc(cc(c1)CCc2cc(cc(n2)N)C)CCC3CC(CN3C)F)F | | InChi: | InChI=1S/C21H27F2N3/c1-14-7-19(25-21(24)8-14)5-3-15-9-16(11-17(22)10-15)4-6-20-12-18(23)13-26(20)2/h7-11,18,20H,3-6,12-13H2,1-2H3,(H2,24,25)/t18-,20+/m0/s1 | | Definition date: | 2019-01-02 | | Last modified: | 2019-03-08 | | Release date: | 2019-03-13 | | Identifier: | 6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine |
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 | | BZ4 | | Name: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[(2H-1,3-benzodioxol-5-yl)methyl][2-(chloromethyl)-1,3-oxazole-4-carbonyl]amino}methyl)-N-[(4-carbamoyl-1,3-oxazol-2-yl)methyl]-1,3-oxazole-4-carboxamide | | Formula: | C31 H25 Cl N6 O10 | | SMILES: | c6(CN(Cc1nc(co1)C(N)=O)C(c5nc(CN(Cc2ccc3c(c2)OCO3)C(=O)c4nc(CCl)oc4)oc5)=O)ccc7c(c6)OCO7 | | InChi: | InChI=1S/C31H25ClN6O10/c32-7-26-35-20(13-42-26)30(40)38(9-18-2-4-23-25(6-18)48-16-46-23)11-28-36-21(14-44-28)31(41)37(10-27-34-19(12-43-27)29(33)39)8-17-1-3-22-24(5-17)47-15-45-22/h1-6,12-14H,7-11,15-16H2,(H2,33,39) | | Definition date: | 2017-09-05 | | Last modified: | 2018-08-03 | | Release date: | 2018-08-08 | | Identifier: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[(2H-1,3-benzodioxol-5-yl)methyl][2-(chloromethyl)-1,3-oxazole-4-carbonyl]amino}methyl)-N-[(4-carbamoyl-1,3-oxazol-2-yl)methyl]-1,3-oxazole-4-carboxamide |
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 | | 7CW | | Name: | [3,5-bis(chloranyl)phenyl]methyl ~{N}-[2-[[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethyl]carbamate | | Formula: | C34 H50 Cl2 N2 O5 | | SMILES: | C[CH](CCC(=O)NCCNC(=O)OCc1cc(Cl)cc(Cl)c1)[CH]2CC[CH]3[CH]4[CH](O)C[CH]5C[CH](O)CC[C]5(C)[CH]4CC[C]23C | | InChi: | InChI=1S/C34H50Cl2N2O5/c1-20(4-7-30(41)37-12-13-38-32(42)43-19-21-14-23(35)18-24(36)15-21)26-5-6-27-31-28(9-11-34(26,27)3)33(2)10-8-25(39)16-22(33)17-29(31)40/h14-15,18,20,22,25-29,31,39-40H,4-13,16-17,19H2,1-3H3,(H,37,41)(H,38,42)/t20-,22+,25-,26-,27+,28+,29+,31+,33+,34-/m1/s1 | | Definition date: | 2016-10-06 | | Last modified: | 2017-08-11 | | Release date: | 2017-08-16 | | Identifier: | [3,5-bis(chloranyl)phenyl]methyl ~{N}-[2-[[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethyl]carbamate |
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 | | 6VJ | | Name: | Phenyl-trisulfonatocalix[4]arene | | Formula: | C34 H28 O13 S3 | | SMILES: | Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)c6ccccc6)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O | | InChi: | InChI=1S/C34H28O13S3/c35-31-20-6-19(18-4-2-1-3-5-18)7-21(31)9-23-13-29(49(42,43)44)15-25(33(23)37)11-27-17-30(50(45,46)47)16-26(34(27)38)10-24-14-28(48(39,40)41)12-22(8-20)32(24)36/h1-7,12-17,35-38H,8-11H2,(H,39,40,41)(H,42,43,44)(H,45,46,47) | | Definition date: | 2016-07-05 | | Last modified: | 2017-07-07 | | Release date: | 2017-07-12 |
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 | | 48I | | Name: | [3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid | | Formula: | C13 H10 Cl N3 O6 | | SMILES: | [O-][N+](=O)c1c(Cl)ccc(c1)CN2C(=O)C=CN(C2=O)CC(=O)O | | InChi: | InChI=1S/C13H10ClN3O6/c14-9-2-1-8(5-10(9)17(22)23)6-16-11(18)3-4-15(13(16)21)7-12(19)20/h1-5H,6-7H2,(H,19,20) | | Definition date: | 2015-02-04 | | Last modified: | 2015-11-13 | | Release date: | 2015-11-18 | | Identifier: | [3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid |
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 | | TXW | | Name: | 5-methyl-7-propyl-1,6-naphthyridin-2(1H)-one | | Formula: | C12 H14 N2 O | | SMILES: | O=C2C=Cc1c(nc(cc1N2)CCC)C | | InChi: | InChI=1S/C12H14N2O/c1-3-4-9-7-11-10(8(2)13-9)5-6-12(15)14-11/h5-7H,3-4H2,1-2H3,(H,14,15) | | Definition date: | 2014-05-30 | | Last modified: | 2015-01-09 | | Release date: | 2015-01-14 | | Identifier: | 5-methyl-7-propyl-1,6-naphthyridin-2(1H)-one |
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 | | T57 | | Name: | N-{6-[(4-fluorobenzoyl)amino]hexanoyl}-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline | | Formula: | C28 H40 F N4 O14 P | | SMILES: | O=C(c1ccc(F)cc1)NCCCCCC(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCCOP(=O)(O)NC(C(=O)O)CCC(=O)O | | InChi: | InChI=1S/C28H40FN4O14P/c29-18-9-7-17(8-10-18)25(38)30-15-3-1-2-6-22(34)32-20(27(41)42)11-13-23(35)31-19(26(39)40)5-4-16-47-48(45,46)33-21(28(43)44)12-14-24(36)37/h7-10,19-21H,1-6,11-16H2,(H,30,38)(H,31,35)(H,32,34)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,33,45,46)/t19-,20-,21-/m0/s1 | | Definition date: | 2013-04-17 | | Last modified: | 2014-03-28 | | Release date: | 2014-04-02 | | Identifier: | N-{6-[(4-fluorobenzoyl)amino]hexanoyl}-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline |
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 | | 026 | | Name: | 3-(piperazin-1-yl)propan-1-amine | | Formula: | C7 H17 N3 | | SMILES: | N1CCN(CCCN)CC1 | | InChi: | InChI=1S/C7H17N3/c8-2-1-5-10-6-3-9-4-7-10/h9H,1-8H2 | | Definition date: | 2011-02-25 | | Last modified: | 2012-01-13 | | Identifier: | 3-(piperazin-1-yl)propan-1-amine |
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 | | TPA | | Name: | TRANS-2-PHENYLCYCLOPROPYLAMINE | | Formula: | C9 H12 N | | SMILES: | c1cccc(c1)C2CC2[NH3+] | | InChi: | InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/p+1/t8-,9+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (1S,2R)-2-phenylcyclopropanaminium |
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 | | NBF | | Name: | [(2-ETHOXY-1-NAPHTHOYL)AMINO]METHYLBORONIC ACID | | Formula: | C14 H16 B N O4 | | SMILES: | O=C(c1c2c(ccc1OCC)cccc2)NCB(O)O | | InChi: | InChI=1S/C14H16BNO4/c1-2-20-12-8-7-10-5-3-4-6-11(10)13(12)14(17)16-9-15(18)19/h3-8,18-19H,2,9H2,1H3,(H,16,17) | | Definition date: | 2003-02-24 | | Last modified: | 2011-06-04 | | Identifier: | ({[(2-ethoxynaphthalen-1-yl)carbonyl]amino}methyl)boronic acid |
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 | | OFO | | Name: | HYDROXY DIIRON-OXO MOIETY | | Formula: | Fe2 H O2 | | SMILES: | O[Fe]O[Fe] | | InChi: | InChI=1S/2Fe.H2O.O/h | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | hydroxyferriooxyiron |
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 | | PP9 | | Name: | PROTOPORPHYRIN IX | | Formula: | C34 H34 N4 O4 | | SMILES: | O=C(O)CCc5c2nc(cc4nc(cc1c(c(C=C)c(n1)cc3nc(c2)C(=C3C)CCC(=O)O)C)C(C=C)=C4C)c5C | | InChi: | InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid |
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 | | DT4 | | Name: | 4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE | | Formula: | C17 H22 N8 O2 S | | SMILES: | O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3ncnn23)NC4CCC(N)CC4 | | InChi: | InChI=1S/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24)/t11-,12- | | Definition date: | 2005-11-10 | | Last modified: | 2011-06-04 | | Identifier: | 4-({5-[(trans-4-aminocyclohexyl)amino][1,2,4]triazolo[1,5-a]pyrimidin-7-yl}amino)benzenesulfonamide |
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 | | G80 | | Name: | (3AS,4R,5S,6S,8R,9R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]ANNULEN-8-YL (PIPERIDIN-4-YLTHIO)ACETATE | | Formula: | C27 H43 N O4 S | | SMILES: | O=C1CCC42C1C(C)(C(C)CC2)C(OC(=O)CSC3CCNCC3)CC(C=C)(C)C(O)C4C | | InChi: | InChI=1S/C27H43NO4S/c1-6-25(4)15-21(32-22(30)16-33-19-9-13-28-14-10-19)26(5)17(2)7-11-27(18(3)24(25)31)12-8-20(29)23(26)27/h6,17-19,21,23-24,28,31H,1,7-16H2,2-5H3/t17-,18+,21-,23+,24+,25-,26+,27+/m1/s1 | | Definition date: | 2007-01-17 | | Last modified: | 2011-06-04 | | Identifier: | (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl (piperidin-4-ylsulfanyl)acetate |
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 | | GJZ | | Name: | (1R,2S)-2-phenylcyclopropanamine | | Formula: | C9 H11 N | | SMILES: | c1cccc(c1)C2CC2N | | InChi: | InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1 | | Definition date: | 2010-04-01 | | Last modified: | 2011-06-04 | | Identifier: | (1R,2S)-2-phenylcyclopropanamine |
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