| S8M | Name: | (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[[(3~{S})-3-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propyl]sulfanylmethyl]oxolane-3,4-diol | Formula: | C14 H20 N10 O3 S | SMILES: | N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4[nH]nnn4 | InChi: | InChI=1S/C14H20N10O3S/c15-6(12-20-22-23-21-12)1-2-28-3-7-9(25)10(26)14(27-7)24-5-19-8-11(16)17-4-18-13(8)24/h4-7,9-10,14,25-26H,1-3,15H2,(H2,16,17,18)(H,20,21,22,23)/t6-,7+,9+,10+,14+/m0/s1 | Definition date: | 2015-10-23 | Last modified: | 2015-12-18 | Release date: | 2015-12-23 | Identifier: | (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[[(3~{S})-3-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propyl]sulfanylmethyl]oxolane-3,4-diol |
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| KYD | Name: | 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID | Formula: | C6 H8 N2 O2 | SMILES: | Cc1[nH]nc(C)c1C(O)=O | InChi: | InChI=1S/C6H8N2O2/c1-3-5(6(9)10)4(2)8-7-3/h1-2H3,(H,7,8)(H,9,10) | Definition date: | 2015-12-02 | Last modified: | 2015-12-18 | Release date: | 2015-12-23 | Identifier: | 3,5-dimethyl-1H-pyrazole-4-carboxylic acid |
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| 3Q8 | Name: | 3-[2-[[5-[[(3E,4S)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid | Formula: | C33 H40 N4 O6 | SMILES: | CCC1=C(C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)[CH](C)C4=CC)c(C)c3CCC(O)=O)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/h7,19,34-35H,8-15H2,1-6H3,(H,38,39)(H,40,41)/b20-7+/t19-/m0/s1 | Definition date: | 2014-10-03 | Last modified: | 2015-12-18 | Release date: | 2015-12-23 | Identifier: | 3-[2-[[5-[[(3E,4S)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid |
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| 3VY | Name: | (1-methyl-1H-indol-3-yl)acetic acid | Formula: | C11 H11 N O2 | SMILES: | O=C(O)Cc2c1ccccc1n(c2)C | InChi: | InChI=1S/C11H11NO2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3,(H,13,14) | Definition date: | 2014-11-21 | Last modified: | 2015-12-18 | Release date: | 2015-12-23 | Identifier: | (1-methyl-1H-indol-3-yl)acetic acid |
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| 3VZ | Name: | {6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1H-indol-3-yl}acetic acid | Formula: | C26 H27 N3 O2 | SMILES: | O=C(O)Cc2c1ccc(cc1n(c2)Cc3ccc(cc3)C(C)C)c4cc(N)cc(N)c4 | InChi: | InChI=1S/C26H27N3O2/c1-16(2)18-5-3-17(4-6-18)14-29-15-21(12-26(30)31)24-8-7-19(11-25(24)29)20-9-22(27)13-23(28)10-20/h3-11,13,15-16H,12,14,27-28H2,1-2H3,(H,30,31) | Definition date: | 2014-11-21 | Last modified: | 2015-12-18 | Release date: | 2015-12-23 | Identifier: | {6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1H-indol-3-yl}acetic acid |
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| 3Y6 | Name: | 3-[(2R)-2-(dihydroxyboranyl)-2-{[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}ethyl]benzoic acid | Formula: | C24 H25 B N4 O9 | SMILES: | O=C3C(=O)N(C=CN3C(=O)NC(c1ccc(O)cc1)C(=O)NC(B(O)O)Cc2cccc(C(=O)O)c2)CC | InChi: | InChI=1S/C24H25BN4O9/c1-2-28-10-11-29(22(33)21(28)32)24(36)27-19(15-6-8-17(30)9-7-15)20(31)26-18(25(37)38)13-14-4-3-5-16(12-14)23(34)35/h3-12,18-19,30,37-38H,2,13H2,1H3,(H,26,31)(H,27,36)(H,34,35)/t18-,19+/m0/s1 | Definition date: | 2014-12-09 | Last modified: | 2015-12-18 | Release date: | 2015-12-23 | Identifier: | 3-[(2R)-2-(dihydroxyboranyl)-2-{[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}ethyl]benzoic acid |
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| 4W5 | Name: | ethyl 2H-indazole-5-carboxylate | Formula: | C10 H10 N2 O2 | SMILES: | c2c1cnnc1ccc2C(=O)OCC | InChi: | InChI=1S/C10H10N2O2/c1-2-14-10(13)7-3-4-9-8(5-7)6-11-12-9/h3-6H,2H2,1H3,(H,11,12) | Definition date: | 2015-06-09 | Last modified: | 2015-12-18 | Release date: | 2015-12-23 | Identifier: | ethyl 2H-indazole-5-carboxylate |
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| 53O | Name: | 1-(biphenyl-3-yl)-1H-imidazole | Formula: | C15 H12 N2 | SMILES: | c1n(cnc1)c2cccc(c2)c3ccccc3 | InChi: | InChI=1S/C15H12N2/c1-2-5-13(6-3-1)14-7-4-8-15(11-14)17-10-9-16-12-17/h1-12H | Definition date: | 2015-07-22 | Last modified: | 2015-12-18 | Release date: | 2015-12-23 | Identifier: | 1-(biphenyl-3-yl)-1H-imidazole |
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| UFV | Name: | 3-BROMO-5-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE | Formula: | C7 H6 Br F3 N2 | SMILES: | Nc1cc(cc(Br)c1N)C(F)(F)F | InChi: | InChI=1S/C7H6BrF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2 | Definition date: | 2015-09-10 | Last modified: | 2015-12-11 | Release date: | 2015-12-16 | Identifier: | 3-bromanyl-5-(trifluoromethyl)benzene-1,2-diamine |
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| Y0V | Name: | 2-hydroxy-3,5-diiodo-4-(1H-pyrrol-1-yl)benzoic acid | Formula: | C11 H7 I2 N O3 | SMILES: | OC(=O)c1cc(I)c(n2cccc2)c(I)c1O | InChi: | InChI=1S/C11H7I2NO3/c12-7-5-6(11(16)17)10(15)8(13)9(7)14-3-1-2-4-14/h1-5,15H,(H,16,17) | Definition date: | 2015-09-11 | Last modified: | 2015-12-11 | Release date: | 2015-12-16 | Identifier: | 3,5-bis(iodanyl)-2-oxidanyl-4-pyrrol-1-yl-benzoic acid |
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| RZH | Name: | 2-(5-BROMO-7-ETHYL-2-METHYL-1H-INDOLE-3-YL)ETHAN-1-AMIN | Formula: | C13 H17 Br N2 | SMILES: | CCc1cc(Br)cc2c(CCN)c(C)[nH]c12 | InChi: | InChI=1S/C13H17BrN2/c1-3-9-6-10(14)7-12-11(4-5-15)8(2)16-13(9)12/h6-7,16H,3-5,15H2,1-2H3 | Definition date: | 2015-09-10 | Last modified: | 2015-12-11 | Release date: | 2015-12-16 | Identifier: | 2-(5-bromanyl-7-ethyl-2-methyl-1H-indol-3-yl)ethanamine |
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| 5T2 | Name: | 2-(pyridin-4-ylmethylamino)-~{N}-[3-(trifluoromethyl)phenyl]benzamide | Formula: | C20 H16 F3 N3 O | SMILES: | FC(F)(F)c1cccc(NC(=O)c2ccccc2NCc3ccncc3)c1 | InChi: | InChI=1S/C20H16F3N3O/c21-20(22,23)15-4-3-5-16(12-15)26-19(27)17-6-1-2-7-18(17)25-13-14-8-10-24-11-9-14/h1-12,25H,13H2,(H,26,27) | Definition date: | 2015-11-25 | Last modified: | 2015-12-11 | Release date: | 2015-12-16 | Identifier: | 2-(pyridin-4-ylmethylamino)-~{N}-[3-(trifluoromethyl)phenyl]benzamide |
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| P9P | Name: | 2-chloranyl-4-nitro-phenol | Formula: | C6 H4 Cl N O3 | SMILES: | Oc1ccc(cc1Cl)[N](=O)=O | InChi: | InChI=1S/C6H4ClNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H | Definition date: | 2015-10-23 | Last modified: | 2015-12-11 | Release date: | 2015-12-16 | Identifier: | 2-chloranyl-4-nitro-phenol |
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| UL7 | Name: | 1-{1-[(3-bromo-5-chloro-2-hydroxyphenyl)methyl piperidin-4-yl}piperidin-4-ol] | Formula: | C17 H24 Br Cl N2 O2 | SMILES: | OC1CCN(CC1)C2CCN(CC2)Cc3cc(Cl)cc(Br)c3O | InChi: | InChI=1S/C17H24BrClN2O2/c18-16-10-13(19)9-12(17(16)23)11-20-5-1-14(2-6-20)21-7-3-15(22)4-8-21/h9-10,14-15,22-23H,1-8,11H2 | Definition date: | 2015-08-04 | Last modified: | 2015-12-11 | Release date: | 2015-12-16 | Identifier: | 1-[1-[(3-bromanyl-5-chloranyl-2-oxidanyl-phenyl)methyl]piperidin-4-yl]piperidin-4-ol |
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| 5V0 | Name: | 2-[(furan-2-ylmethylamino)methyl]pyridine-4-carboxylic acid | Formula: | C12 H12 N2 O3 | SMILES: | OC(=O)c1ccnc(CNCc2occc2)c1 | InChi: | InChI=1S/C12H12N2O3/c15-12(16)9-3-4-14-10(6-9)7-13-8-11-2-1-5-17-11/h1-6,13H,7-8H2,(H,15,16) | Definition date: | 2015-12-04 | Last modified: | 2015-12-11 | Release date: | 2015-12-16 | Identifier: | 2-[(furan-2-ylmethylamino)methyl]pyridine-4-carboxylic acid |
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| 3YF | Name: | (S)-2-({4-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-2-carbonyl}-amino)-pentanedioic acid | Formula: | C19 H21 N5 O6 S | SMILES: | N=2c3nc(CCCc1cc(sc1)C(=O)NC(CCC(O)=O)C(O)=O)cc3C(NC=2N)=O | InChi: | InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)7-10(21-15)3-1-2-9-6-13(31-8-9)17(28)22-12(18(29)30)4-5-14(25)26/h6-8,12H,1-5H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1 | Definition date: | 2014-12-10 | Last modified: | 2015-12-11 | Release date: | 2015-12-16 | Identifier: | N-({4-[3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl}carbonyl)-L-glutamic acid |
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| 3YG | Name: | (S)-2-({5-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-3-carbonyl}-amino)-pentanedioic acid | Formula: | C19 H21 N5 O6 S | SMILES: | N=1c3c(C(NC=1N)=O)cc(CCCc2cc(cs2)C(=O)NC(CCC(=O)O)C(O)=O)n3 | InChi: | InChI=1S/C19H21N5O6S/c20-19-23-15-12(17(28)24-19)7-10(21-15)2-1-3-11-6-9(8-31-11)16(27)22-13(18(29)30)4-5-14(25)26/h6-8,13H,1-5H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1 | Definition date: | 2014-12-10 | Last modified: | 2015-12-11 | Release date: | 2015-12-16 | Identifier: | N-({5-[3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-3-yl}carbonyl)-L-glutamic acid |
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| 4Y5 | Name: | 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid | Formula: | C22 H10 Cl F5 N2 O3 | SMILES: | c4cc1c(c(nn1C(c2c(cccc2Cl)C(F)(F)F)=O)c3c(F)cc(C(=O)O)cc3)c(F)c4 | InChi: | InChI=1S/C22H10ClF5N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-14(24)18(16)19(29-30)11-8-7-10(21(32)33)9-15(11)25/h1-9H,(H,32,33) | Definition date: | 2015-06-19 | Last modified: | 2015-12-11 | Release date: | 2015-12-16 | Identifier: | 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid |
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| 4Y6 | Name: | (1S)-4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-1-methylcyclohex-3-ene-1-carboxylic acid | Formula: | C23 H17 Cl F4 N2 O3 | SMILES: | Fc3c2c(C1=CCC(C)(C(=O)O)CC1)nn(c2ccc3)C(c4c(cccc4C(F)(F)F)Cl)=O | InChi: | InChI=1S/C23H17ClF4N2O3/c1-22(21(32)33)10-8-12(9-11-22)19-18-15(25)6-3-7-16(18)30(29-19)20(31)17-13(23(26,27)28)4-2-5-14(17)24/h2-8H,9-11H2,1H3,(H,32,33)/t22-/m1/s1 | Definition date: | 2015-06-19 | Last modified: | 2015-12-11 | Release date: | 2015-12-16 | Identifier: | (1S)-4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-1-methylcyclohex-3-ene-1-carboxylic acid |
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| 4Y7 | Name: | 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-pyrazolo[4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic acid | Formula: | C21 H10 Cl F4 N3 O4 | SMILES: | c4cc(C(F)(F)F)c(C(n3nc(c1cc(c(C(=O)O)cc1F)O)c2ncccc23)=O)c(c4)Cl | InChi: | InChI=1S/C21H10ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-5-2-6-27-18(14)17(28-29)9-8-15(30)10(20(32)33)7-13(9)23/h1-8,30H,(H,32,33) | Definition date: | 2015-06-19 | Last modified: | 2015-12-11 | Release date: | 2015-12-16 | Identifier: | 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-pyrazolo[4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic acid |
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| 4YK | Name: | 3-methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one | Formula: | C16 H11 N O2 S | SMILES: | COc4cc3NC(=O)c2sc1ccccc1c2c3cc4 | InChi: | InChI=1S/C16H11NO2S/c1-19-9-6-7-10-12(8-9)17-16(18)15-14(10)11-4-2-3-5-13(11)20-15/h2-8H,1H3,(H,17,18) | Definition date: | 2015-06-25 | Last modified: | 2015-12-11 | Release date: | 2015-12-16 | Identifier: | 3-methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one |
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| 50M | Name: | (2R,4S,4aS,5R)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione | Formula: | C17 H18 N4 O6 | SMILES: | C32C4(Cc1cc(ccc1N2CC(OC3C)C)[N+]([O-])=O)C(NC(=O)N=C4O)=O | InChi: | InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1 | Definition date: | 2015-07-08 | Last modified: | 2015-12-11 | Release date: | 2015-12-16 | Identifier: | (2R,4S,4aS,5R)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione |
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| 53L | Name: | (2R,4S,4aS,5S)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione | Formula: | C17 H18 N4 O6 | SMILES: | C13C(OC(CN1c2ccc(N(=O)=O)cc2CC34C(O)=NC(NC4=O)=O)C)C | InChi: | InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1 | Definition date: | 2015-07-22 | Last modified: | 2015-12-11 | Release date: | 2015-12-16 | Identifier: | (2R,4S,4aS,5S)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione |
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| 53M | Name: | (2R,4S,4aS)-4',6'-dihydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidin]-2'-one | Formula: | C17 H18 N4 O6 | SMILES: | C21C4(Cc3c(N1CC(OC2C)C)ccc([N+]([O-])=O)c3)C(=NC(=O)N=C4O)O | InChi: | InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1 | Definition date: | 2015-07-22 | Last modified: | 2015-12-11 | Release date: | 2015-12-16 | Identifier: | (2R,4S,4aS)-4',6'-dihydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidin]-2'-one |
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| 54Q | Name: | (2R,4S,4aS)-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione | Formula: | C17 H18 N4 O6 | SMILES: | O=[N+](c1ccc2c(c1)CC4(C3N2CC(C)OC3C)C(=O)NC(NC4=O)=O)[O-] | InChi: | InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1 | Definition date: | 2015-07-24 | Last modified: | 2015-12-11 | Release date: | 2015-12-16 | Identifier: | (2R,4S,4aS)-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione |
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