| 5EK | Name: | N-[1-(2-chlorophenyl)-1H-indol-6-yl]-2-{[5-(2-chlorophenyl)-1H-tetrazol-1-yl]acetyl}hydrazinecarboxamide | Formula: | C24 H18 Cl2 N8 O2 | SMILES: | C(=O)(Cn2nnnc2c1ccccc1Cl)NNC(=O)Nc3cc4c(cc3)ccn4c5ccccc5Cl | InChi: | InChI=1S/C24H18Cl2N8O2/c25-18-6-2-1-5-17(18)23-29-31-32-34(23)14-22(35)28-30-24(36)27-16-10-9-15-11-12-33(21(15)13-16)20-8-4-3-7-19(20)26/h1-13H,14H2,(H,28,35)(H2,27,30,36) | Definition date: | 2015-09-16 | Last modified: | 2016-06-10 | Release date: | 2016-06-15 | Identifier: | N-[1-(2-chlorophenyl)-1H-indol-6-yl]-2-{[5-(2-chlorophenyl)-1H-tetrazol-1-yl]acetyl}hydrazinecarboxamide |
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| 6AJ | Name: | 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile | Formula: | C21 H21 F N8 O2 | SMILES: | c1(c(ccc(c1)F)C#N)Cn4c3C(N2C(N(C(=O)C2)C)=Nc3nc4N5CC(CCC5)N)=O | InChi: | InChI=1S/C21H21FN8O2/c1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-6-2-3-15(24)10-28)29(17)9-13-7-14(22)5-4-12(13)8-23/h4-5,7,15H,2-3,6,9-11,24H2,1H3/t15-/m1/s1 | Definition date: | 2016-02-26 | Last modified: | 2016-06-03 | Release date: | 2016-06-08 | Identifier: | 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile |
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| 2H4 | Name: | (1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol | Formula: | C16 H17 N O4 | SMILES: | Oc1ccc(cc1O)CC3c2c(cc(O)c(O)c2)CCN3 | InChi: | InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m0/s1 | Definition date: | 2014-03-27 | Last modified: | 2016-06-03 | Release date: | 2016-06-08 | Identifier: | (1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol |
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| YLG | Name: | (1R)-1-methyl-1,2,3,4-tetrahydroisoquinoline | Formula: | C10 H13 N | SMILES: | C[CH]1NCCc2ccccc12 | InChi: | InChI=1S/C10H13N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-5,8,11H,6-7H2,1H3/t8-/m1/s1 | Definition date: | 2015-07-22 | Last modified: | 2016-05-27 | Release date: | 2016-06-01 | Identifier: | (1R)-1-methyl-1,2,3,4-tetrahydroisoquinoline |
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| YWZ | Name: | 4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate | Formula: | C23 H27 F O8 S | SMILES: | O=S(=O)(Oc1ccc(cc1)c2ccc(OCCOCCOCCOCCOCC#C)cc2)F | InChi: | InChI=1S/C23H27FO8S/c1-2-11-27-12-13-28-14-15-29-16-17-30-18-19-31-22-7-3-20(4-8-22)21-5-9-23(10-6-21)32-33(24,25)26/h1,3-10H,11-19H2 | Definition date: | 2016-02-11 | Last modified: | 2016-05-27 | Release date: | 2016-06-01 | Identifier: | 4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate |
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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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| G3N | Name: | (2R,3R,4S,5S)-5-amino-3,4-dihydroxytetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | Formula: | C14 H23 N3 O15 P2 | SMILES: | OP(OP(OCC1C(O)C(C(O1)N2C(NC(C=C2)=O)=O)O)(O)=O)(=O)OC3C(C(C(CO3)N)O)O | InChi: | InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 | Definition date: | 2016-04-06 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | (2R,3R,4S,5S)-5-amino-3,4-dihydroxytetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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| FNX | Name: | (4aS,6S)-2-amino-6-{(E)-[(4-methylphenyl)imino]methyl}-4-oxo-4,6,7,8-tetrahydropteridine-5(4aH)-carbaldehyde | Formula: | C15 H16 N6 O2 | SMILES: | O=CN1C3C(NCC1[C@H]=Nc2ccc(cc2)C)=NC(=NC3=O)N | InChi: | InChI=1S/C15H16N6O2/c1-9-2-4-10(5-3-9)17-6-11-7-18-13-12(21(11)8-22)14(23)20-15(16)19-13/h2-6,8,11-12H,7H2,1H3,(H3,16,18,19,20,23)/b17-6+/t11-,12+/m1/s1 | Definition date: | 2016-04-06 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | (4aS,6S)-2-amino-6-{(E)-[(4-methylphenyl)imino]methyl}-4-oxo-4,6,7,8-tetrahydropteridine-5(4aH)-carbaldehyde |
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| 5GV | Name: | (2R)-2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid | Formula: | C11 H12 N2 O3 | SMILES: | O=C1C(Nc2c(N1)cc(cc2)C(O)=O)CC | InChi: | InChI=1S/C11H12N2O3/c1-2-7-10(14)13-9-5-6(11(15)16)3-4-8(9)12-7/h3-5,7,12H,2H2,1H3,(H,13,14)(H,15,16)/t7-/m1/s1 | Definition date: | 2015-09-24 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | (2R)-2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid |
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| 5JQ | Name: | 2-thioxo-2,3,7,9-tetrahydro-1H-purine-6,8-dione | Formula: | C5 H4 N4 O2 S | SMILES: | C2=1NC(NC=1C(NC(N2)=S)=O)=O | InChi: | InChI=1S/C5H4N4O2S/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) | Definition date: | 2015-10-03 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | 2-thioxo-2,3,7,9-tetrahydro-1H-purine-6,8-dione |
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| 6O8 | Name: | (4R,7S)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(pentanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphatetradecan-1-aminium | Formula: | C19 H39 N O8 P | SMILES: | CCCCC(OCC(OC(=O)CCCCC)COP(OCC[N+](C)(C)C)(O)=O)=O | InChi: | InChI=1S/C19H38NO8P/c1-6-8-10-12-19(22)28-17(15-25-18(21)11-9-7-2)16-27-29(23,24)26-14-13-20(3,4)5/h17H,6-16H2,1-5H3/p+1/t17-/m0/s1 | Definition date: | 2016-05-12 | Last modified: | 2016-05-20 | Release date: | 2016-05-25 | Identifier: | (4R,7S)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(pentanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphatetradecan-1-aminium |
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| 5Y5 | Name: | 2-[1,1-bis(fluoranyl)ethyl]-~{N}-[(2~{S})-7-bromanyl-1,2,3,4-tetrahydronaphthalen-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | Formula: | C18 H18 Br F2 N5 | SMILES: | Cc1cc(N[CH]2CCc3ccc(Br)cc3C2)n4nc(nc4n1)C(C)(F)F | InChi: | InChI=1S/C18H18BrF2N5/c1-10-7-15(26-17(22-10)24-16(25-26)18(2,20)21)23-14-6-4-11-3-5-13(19)8-12(11)9-14/h3,5,7-8,14,23H,4,6,9H2,1-2H3/t14-/m0/s1 | Definition date: | 2016-01-04 | Last modified: | 2016-05-13 | Release date: | 2016-05-18 | Identifier: | 2-[1,1-bis(fluoranyl)ethyl]-~{N}-[(2~{S})-7-bromanyl-1,2,3,4-tetrahydronaphthalen-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine |
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| GB8 | Name: | (2R,3R,4S,5R)-2-(6-amino-8-((quinolin-7-ylmethyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol | Formula: | C20 H21 N7 O4 | SMILES: | Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(NCc4ccc5ncccc5c4)nc12 | InChi: | InChI=1S/C20H21N7O4/c21-17-14-18(25-9-24-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)23-7-10-3-4-12-11(6-10)2-1-5-22-12/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,23,26)(H2,21,24,25)/t13-,15-,16-,19-/m1/s1 | Definition date: | 2015-09-24 | Last modified: | 2016-05-06 | Release date: | 2016-05-11 | Identifier: | (2R,3R,4S,5R)-2-[6-azanyl-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol |
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| LTD | Name: | (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azanyl-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid | Formula: | C25 H40 N2 O6 S | SMILES: | CCCCCC=CCC=CC=CC=C[CH](SC[CH](N)C(=O)NCC(O)=O)[CH](O)CCCC(O)=O | InChi: | InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 | Definition date: | 2016-01-04 | Last modified: | 2016-05-06 | Release date: | 2016-05-11 | Identifier: | (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azanyl-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid |
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| 6A4 | Name: | (4S)-2-sulfanylidene-4-[(tetradecanoyloxy)methyl]-1,3,2lambda~5~-dioxaphospholane-2-thiolate | Formula: | C17 H32 O4 P S2 | SMILES: | S=P1(OCC(O1)COC(CCCCCCCCCCCCC)=O)[S-] | InChi: | InChI=1S/C17H33O4PS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(18)19-14-16-15-20-22(23,24)21-16/h16H,2-15H2,1H3,(H,23,24)/p-1/t16-/m0/s1 | Definition date: | 2016-02-25 | Last modified: | 2016-05-06 | Release date: | 2016-05-11 | Identifier: | (4S)-2-sulfanylidene-4-[(tetradecanoyloxy)methyl]-1,3,2lambda~5~-dioxaphospholane-2-thiolate |
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| 6L5 | Name: | (3R)-4-amino-3-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid (non-preferred name) | Formula: | C20 H28 N8 O8 | SMILES: | n1c2n(cnc2c(N)nc1)C3OC(C(=O)NCCCCCC(=O)NC(CC(=O)O)C(N)=O)C(C3O)O | InChi: | InChI=1S/C20H28N8O8/c21-16-12-18(25-7-24-16)28(8-26-12)20-14(33)13(32)15(36-20)19(35)23-5-3-1-2-4-10(29)27-9(17(22)34)6-11(30)31/h7-9,13-15,20,32-33H,1-6H2,(H2,22,34)(H,23,35)(H,27,29)(H,30,31)(H2,21,24,25)/t9-,13+,14-,15+,20-/m1/s1 | Definition date: | 2016-04-27 | Last modified: | 2016-05-06 | Release date: | 2016-05-11 | Identifier: | (3R)-4-amino-3-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid (non-preferred name) |
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| ZND | Name: | Zinc (II) Deuteroporphyrin IX | Formula: | C30 H28 N4 O4 Zn | SMILES: | O=C(O)CCc1c(c2C=C5C(=CC=4C=C7C(=CC6=CC8=N3C(=Cc1n2[Zn]3(N=45)N67)C(=C8C)CCC(=O)O)C)C)C | InChi: | InChI=1S/C30H30N4O4.Zn/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20 | Definition date: | 2014-07-30 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | [3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]zinc |
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| 4RC | Name: | N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-(5-fluoro-3H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine | Formula: | C18 H19 Cl2 F N6 | SMILES: | c1c(nc2c(c1)nc(n2)NCCCNC4CCNc3c(cc(Cl)cc34)Cl)F | InChi: | InChI=1S/C18H19Cl2FN6/c19-10-8-11-13(4-7-23-16(11)12(20)9-10)22-5-1-6-24-18-25-14-2-3-15(21)26-17(14)27-18/h2-3,8-9,13,22-23H,1,4-7H2,(H2,24,25,26,27)/t13-/m1/s1 | Definition date: | 2015-05-14 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-(5-fluoro-3H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine |
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| 66U | Name: | (1R,2S,3S,4R,5S,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol | Formula: | C7 H15 N O5 | SMILES: | C1(O)C(CO)C(C(C(C1O)O)O)N | InChi: | InChI=1S/C7H15NO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h2-7,9-13H,1,8H2/t2-,3-,4+,5+,6-,7-/m0/s1 | Definition date: | 2016-02-09 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | (1R,2S,3S,4R,5S,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol |
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| 66V | Name: | 1-(8-{[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]amino}octyl)triaza-1,2-dien-2-ium | Formula: | C15 H31 N4 O5 | SMILES: | C1(C(C(C(C(C1O)O)O)CO)NCCCCCCCCN=[N+]=N)O | InChi: | InChI=1S/C15H31N4O5/c16-19-18-8-6-4-2-1-3-5-7-17-11-10(9-20)12(21)14(23)15(24)13(11)22/h10-17,20-24H,1-9H2/q+1/t10-,11-,12+,13+,14-,15-/m0/s1 | Definition date: | 2016-02-09 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | 1-(8-{[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]amino}octyl)triaza-1,2-dien-2-ium |
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| 6FQ | Name: | 2,4-dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile | Formula: | C19 H10 N8 O2 | SMILES: | N2C(N=C1N(c3cc(C#N)ccc3C=C1C2=O)c5cc(c4nnnn4)ccc5)=O | InChi: | InChI=1S/C19H10N8O2/c20-9-10-4-5-11-8-14-17(21-19(29)22-18(14)28)27(15(11)6-10)13-3-1-2-12(7-13)16-23-25-26-24-16/h1-8H,(H,22,28,29)(H,23,24,25,26) | Definition date: | 2016-03-31 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | 2,4-dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile |
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| 6FV | Name: | 10-(4-hydroxyphenyl)-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile | Formula: | C18 H10 N4 O3 | SMILES: | N3C(C2=Cc4c(N(c1ccc(cc1)O)C2=NC3=O)cc(cc4)C#N)=O | InChi: | InChI=1S/C18H10N4O3/c19-9-10-1-2-11-8-14-16(20-18(25)21-17(14)24)22(15(11)7-10)12-3-5-13(23)6-4-12/h1-8,23H,(H,21,24,25) | Definition date: | 2016-04-01 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | 10-(4-hydroxyphenyl)-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile |
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| 58N | Name: | (4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one | Formula: | C17 H22 N4 O | SMILES: | CC(C)(C)n1ncc(c1)c3c2NC(C)CC(=O)Nc2ccc3 | InChi: | InChI=1S/C17H22N4O/c1-11-8-15(22)20-14-7-5-6-13(16(14)19-11)12-9-18-21(10-12)17(2,3)4/h5-7,9-11,19H,8H2,1-4H3,(H,20,22)/t11-/m1/s1 | Definition date: | 2015-08-21 | Last modified: | 2016-04-15 | Release date: | 2016-04-20 | Identifier: | (4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one |
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| 68Y | Name: | (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one | Formula: | C18 H20 N2 O2 | SMILES: | c2c1c(NC(CC(N1)C)=O)ccc2OC(C)c3ccccc3 | InChi: | InChI=1S/C18H20N2O2/c1-12-10-18(21)20-16-9-8-15(11-17(16)19-12)22-13(2)14-6-4-3-5-7-14/h3-9,11-13,19H,10H2,1-2H3,(H,20,21)/t12-,13-/m1/s1 | Definition date: | 2016-02-19 | Last modified: | 2016-04-15 | Release date: | 2016-04-20 | Identifier: | (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one |
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| 69A | Name: | (4R)-N-benzyl-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-6-carboxamide | Formula: | C18 H19 N3 O2 | SMILES: | c2ccc1NC(=O)CC(C)Nc1c2C(NCc3ccccc3)=O | InChi: | InChI=1S/C18H19N3O2/c1-12-10-16(22)21-15-9-5-8-14(17(15)20-12)18(23)19-11-13-6-3-2-4-7-13/h2-9,12,20H,10-11H2,1H3,(H,19,23)(H,21,22)/t12-/m1/s1 | Definition date: | 2016-02-19 | Last modified: | 2016-04-15 | Release date: | 2016-04-20 | Identifier: | (4R)-N-benzyl-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-6-carboxamide |
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