 | | VJJ | | Name: | 3-phenoxybenzoic acid | | Formula: | C13 H10 O3 | | SMILES: | O=C(O)c2cc(Oc1ccccc1)ccc2 | | InChi: | InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) | | Definition date: | 2011-12-14 | | Last modified: | 2012-03-30 | | Identifier: | 3-phenoxybenzoic acid |
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 | | JB2 | | Name: | GDP-perosamine | | Formula: | C16 H26 N6 O14 P2 | | SMILES: | O=C4NC(=Nc1c4ncn1C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(N)C(O)C3O)C)O)O)N | | InChi: | InChI=1S/C16H26N6O14P2/c1-4-6(17)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2,17H2,1H3,(H,28,29)(H,30,31)(H3,18,20,21,27)/t4-,5-,6-,8-,9+,10-,11+,14-,15-/m1/s1 | | Definition date: | 2012-03-23 | | Last modified: | 2012-03-30 | | Identifier: | (2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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 | | JB3 | | Name: | GDP-N-acetylperosamine | | Formula: | C18 H28 N6 O15 P2 | | SMILES: | O=C4NC(=Nc1c4ncn1C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(NC(=O)C)C(O)C3O)C)O)O)N | | InChi: | InChI=1S/C18H28N6O15P2/c1-5-8(21-6(2)25)11(27)13(29)17(36-5)38-41(33,34)39-40(31,32)35-3-7-10(26)12(28)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,10-13,16-17,26-29H,3H2,1-2H3,(H,21,25)(H,31,32)(H,33,34)(H3,19,22,23,30)/t5-,7-,8-,10-,11+,12-,13+,16-,17-/m1/s1 | | Definition date: | 2012-03-23 | | Last modified: | 2012-03-30 | | Identifier: | (2R,3S,4S,5S,6R)-5-(acetylamino)-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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 | | JBT | | Name: | GDP-N-acetylperosamine-coenzyme A | | Formula: | C39 H64 N13 O30 P5 S | | SMILES: | O=P(O)(O)OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(NC5C(OC(OP(=O)(OP(=O)(OCC4OC(n2c3N=C(N)NC(=O)c3nc2)C(O)C4O)O)O)C(O)C5O)C)C)n6c7ncnc(N)c7nc6 | | InChi: | InChI=1S/C39H64N13O30P5S/c1-15-20(24(55)26(57)37(76-15)80-87(71,72)82-85(67,68)73-9-17-23(54)25(56)35(77-17)52-14-47-22-32(52)49-38(41)50-33(22)60)48-16(2)88-8-7-42-19(53)5-6-43-34(61)29(59)39(3,4)11-75-86(69,70)81-84(65,66)74-10-18-28(79-83(62,63)64)27(58)36(78-18)51-13-46-21-30(40)44-12-45-31(21)51/h12-18,20,23-29,35-37,48,54-59H,5-11H2,1-4H3,(H,42,53)(H,43,61)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H2,40,44,45)(H2,62,63,64)(H3,41,49,50,60)/t15-,16+,17-,18-,20-,23-,24+,25-,26+,27-,28-,29+,35-,36-,37-/m1/s1 | | Definition date: | 2012-03-23 | | Last modified: | 2012-03-30 | | Identifier: | (3R)-4-({3-[(2-{[(1S)-1-{[(2R,3S,4S,5S,6R)-6-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-4,5-dihydroxy-2-methyltetrahydro-2H-pyran-3-yl]amino}ethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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 | | YDK | | Name: | 2-(CARBAMOYLAMINO)-5-PHENYL-N-[(3S)-PIPERIDIN-3-YL]THIOPHENE-3-CARBOXAMIDE | | Formula: | C17 H20 N4 O2 S | | SMILES: | O=C(Nc2sc(cc2C(=O)NC1CCCNC1)c3ccccc3)N | | InChi: | InChI=1S/C17H20N4O2S/c18-17(23)21-16-13(15(22)20-12-7-4-8-19-10-12)9-14(24-16)11-5-2-1-3-6-11/h1-3,5-6,9,12,19H,4,7-8,10H2,(H,20,22)(H3,18,21,23)/t12-/m0/s1 | | Definition date: | 2011-03-22 | | Last modified: | 2012-03-30 | | Identifier: | 2-(carbamoylamino)-5-phenyl-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide |
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 | | 9LI | | Name: | 2-(4,6-dichloro-2-methyl-1H-indol-3-yl)ethanamine | | Formula: | C11 H12 Cl2 N2 | | SMILES: | Clc1cc2c(c(Cl)c1)c(c(n2)C)CCN | | InChi: | InChI=1S/C11H12Cl2N2/c1-6-8(2-3-14)11-9(13)4-7(12)5-10(11)15-6/h4-5,15H,2-3,14H2,1H3 | | Definition date: | 2012-02-23 | | Last modified: | 2012-03-30 | | Identifier: | 2-(4,6-dichloro-2-methyl-1H-indol-3-yl)ethanamine |
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 | | RSZ | | Name: | N-[(2S)-1-{[(2S,3S)-3-hydroxy-5-oxo-5-{[(2R)-1-oxo-3-phenyl-1-(prop-2-yn-1-ylamino)propan-2-yl]amino}-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide | | Formula: | C34 H39 N5 O5 | | SMILES: | O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CC(=O)NC(C(=O)NCC#C)Cc2ccccc2)C(C)C)c3ncccc3 | | InChi: | InChI=1S/C34H39N5O5/c1-4-18-36-32(42)28(21-25-15-9-6-10-16-25)37-30(41)22-29(40)27(20-24-13-7-5-8-14-24)38-34(44)31(23(2)3)39-33(43)26-17-11-12-19-35-26/h1,5-17,19,23,27-29,31,40H,18,20-22H2,2-3H3,(H,36,42)(H,37,41)(H,38,44)(H,39,43)/t27-,28+,29-,31-/m0/s1 | | Definition date: | 2011-04-25 | | Last modified: | 2012-03-30 | | Identifier: | N-[(2S)-1-{[(2S,3S)-3-hydroxy-5-oxo-5-{[(2R)-1-oxo-3-phenyl-1-(prop-2-yn-1-ylamino)propan-2-yl]amino}-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide |
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 | | TID | | Name: | 4-(5-amino-1,3,4-thiadiazol-2-yl)benzoic acid | | Formula: | C9 H7 N3 O2 S | | SMILES: | O=C(O)c2ccc(c1nnc(s1)N)cc2 | | InChi: | InChI=1S/C9H7N3O2S/c10-9-12-11-7(15-9)5-1-3-6(4-2-5)8(13)14/h1-4H,(H2,10,12)(H,13,14) | | Definition date: | 2011-04-20 | | Last modified: | 2012-03-30 | | Identifier: | 4-(5-amino-1,3,4-thiadiazol-2-yl)benzoic acid |
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 | | 03L | | Name: | 2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}carbamoyl)benzoic acid | | Formula: | C21 H14 Cl3 N O3 S | | SMILES: | Clc3cc(Cl)ccc3Sc1cccc(Cl)c1CNC(=O)c2ccccc2C(=O)O | | InChi: | InChI=1S/C21H14Cl3NO3S/c22-12-8-9-19(17(24)10-12)29-18-7-3-6-16(23)15(18)11-25-20(26)13-4-1-2-5-14(13)21(27)28/h1-10H,11H2,(H,25,26)(H,27,28) | | Definition date: | 2011-08-18 | | Last modified: | 2012-03-30 | | Identifier: | 2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}carbamoyl)benzoic acid |
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 | | D7A | | Name: | N-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide | | Formula: | C17 H20 N2 O5 S | | SMILES: | O=S(=O)(N)c2ccc(C(=O)NCCc1ccc(OC)c(OC)c1)cc2 | | InChi: | InChI=1S/C17H20N2O5S/c1-23-15-8-3-12(11-16(15)24-2)9-10-19-17(20)13-4-6-14(7-5-13)25(18,21)22/h3-8,11H,9-10H2,1-2H3,(H,19,20)(H2,18,21,22) | | Definition date: | 2012-01-05 | | Last modified: | 2012-03-30 | | Identifier: | N-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide |
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 | | 2CJ | | Name: | (1-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}cyclopentyl)acetic acid | | Formula: | C26 H32 N2 O3 | | SMILES: | O=C(O)CC1(CCCC1)CC(=O)N4CCN(C(c2ccccc2)c3ccccc3)CC4 | | InChi: | InChI=1S/C26H32N2O3/c29-23(19-26(20-24(30)31)13-7-8-14-26)27-15-17-28(18-16-27)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,25H,7-8,13-20H2,(H,30,31) | | Definition date: | 2010-07-30 | | Last modified: | 2012-03-30 | | Identifier: | (1-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}cyclopentyl)acetic acid |
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 | | Z25 | | Name: | 3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid | | Formula: | C9 H9 N5 O4 | | SMILES: | O=C(O)CCC1=NNC=2N=C(NC(=O)C=2C1=O)N | | InChi: | InChI=1S/C9H9N5O4/c10-9-11-7-5(8(18)12-9)6(17)3(13-14-7)1-2-4(15)16/h1-2H2,(H,15,16)(H4,10,11,12,14,17,18) | | Definition date: | 2012-01-20 | | Last modified: | 2012-03-23 | | Identifier: | 3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid |
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 | | 0HV | | Name: | 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid | | Formula: | C17 H12 N2 O4 | | SMILES: | [O-][N+](=O)c1c3c(c(cc1)Nc2cc(ccc2)C(=O)O)cccc3 | | InChi: | InChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21) | | Definition date: | 2012-01-19 | | Last modified: | 2012-03-23 | | Identifier: | 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid |
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 | | 0J2 | | Name: | (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid | | Formula: | C10 H11 N5 O4 | | SMILES: | O=C(O)CC(C1=NNC=2N=C(NC(=O)C=2C1=O)N)C | | InChi: | InChI=1S/C10H11N5O4/c1-3(2-4(16)17)6-7(18)5-8(15-14-6)12-10(11)13-9(5)19/h3H,2H2,1H3,(H,16,17)(H4,11,12,13,15,18,19)/t3-/m1/s1 | | Definition date: | 2012-01-20 | | Last modified: | 2012-03-23 | | Identifier: | (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid |
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 | | 0J5 | | Name: | (7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)acetic acid | | Formula: | C8 H7 N5 O4 | | SMILES: | O=C(O)CC1=NNC=2N=C(NC(=O)C=2C1=O)N | | InChi: | InChI=1S/C8H7N5O4/c9-8-10-6-4(7(17)11-8)5(16)2(12-13-6)1-3(14)15/h1H2,(H,14,15)(H4,9,10,11,13,16,17) | | Definition date: | 2012-01-20 | | Last modified: | 2012-03-23 | | Identifier: | (7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)acetic acid |
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 | | 0J6 | | Name: | N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide | | Formula: | C15 H11 N7 O | | SMILES: | O=C(c2ccc1nncc1c2)Nc3cccc(c3)c4nnnn4 | | InChi: | InChI=1S/C15H11N7O/c23-15(10-4-5-13-11(6-10)8-16-18-13)17-12-3-1-2-9(7-12)14-19-21-22-20-14/h1-8H,(H,16,18)(H,17,23)(H,19,20,21,22) | | Definition date: | 2012-01-20 | | Last modified: | 2012-03-23 | | Identifier: | N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide |
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 | | 0J7 | | Name: | 3-(pyrimidin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide | | Formula: | C18 H13 N7 O | | SMILES: | O=C(c2cccc(c1ncccn1)c2)Nc3cccc(c3)c4nnnn4 | | InChi: | InChI=1S/C18H13N7O/c26-18(14-6-1-4-12(10-14)16-19-8-3-9-20-16)21-15-7-2-5-13(11-15)17-22-24-25-23-17/h1-11H,(H,21,26)(H,22,23,24,25) | | Definition date: | 2012-01-20 | | Last modified: | 2012-03-23 | | Identifier: | 3-(pyrimidin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide |
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 | | 0JB | | Name: | N-[3-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazole-7-carboxamide | | Formula: | C15 H11 N7 O | | SMILES: | O=C(c2cccc1ncnc12)Nc3cccc(c3)c4nnnn4 | | InChi: | InChI=1S/C15H11N7O/c23-15(11-5-2-6-12-13(11)17-8-16-12)18-10-4-1-3-9(7-10)14-19-21-22-20-14/h1-8H,(H,16,17)(H,18,23)(H,19,20,21,22) | | Definition date: | 2012-01-20 | | Last modified: | 2012-03-23 | | Identifier: | N-[3-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazole-7-carboxamide |
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 | | 0N6 | | Name: | (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide | | Formula: | C23 H26 N4 O3 S | | SMILES: | O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(cc2)CNCC3)Cc4cccc(C#N)c4 | | InChi: | InChI=1S/C23H26N4O3S/c24-15-18-5-3-4-17(12-18)13-22(23(28)27-10-1-2-11-27)26-31(29,30)21-7-6-20-16-25-9-8-19(20)14-21/h3-7,12,14,22,25-26H,1-2,8-11,13,16H2/t22-/m1/s1 | | Definition date: | 2012-03-15 | | Last modified: | 2012-03-23 | | Identifier: | N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide |
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 | | YIV | | Name: | N-butylformamide | | Formula: | C5 H11 N O | | SMILES: | O=CNCCCC | | InChi: | InChI=1S/C5H11NO/c1-2-3-4-6-5-7/h5H,2-4H2,1H3,(H,6,7) | | Definition date: | 2011-05-17 | | Last modified: | 2012-03-23 | | Identifier: | N-butylformamide |
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 | | Z17 | | Name: | (3R)-3-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid | | Formula: | C11 H13 N5 O4 | | SMILES: | O=C(O)CC(C1=NN(C=2N=C(NC(=O)C=2C1=O)N)C)C | | InChi: | InChI=1S/C11H13N5O4/c1-4(3-5(17)18)7-8(19)6-9(16(2)15-7)13-11(12)14-10(6)20/h4H,3H2,1-2H3,(H,17,18)(H3,12,13,14,20)/t4-/m1/s1 | | Definition date: | 2012-01-20 | | Last modified: | 2012-03-23 | | Identifier: | (3R)-3-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid |
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 | | C6A | | Name: | N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide | | Formula: | C29 H38 F2 N2 O3 | | SMILES: | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC2c4c(OC(C2)C3CC3)ccc(c4)CC(C)(C)C | | InChi: | InChI=1S/C29H38F2N2O3/c1-17(34)33-25(12-19-9-21(30)13-22(31)10-19)26(35)16-32-24-14-28(20-6-7-20)36-27-8-5-18(11-23(24)27)15-29(2,3)4/h5,8-11,13,20,24-26,28,32,35H,6-7,12,14-16H2,1-4H3,(H,33,34)/t24-,25-,26+,28+/m0/s1 | | Definition date: | 2011-02-08 | | Last modified: | 2012-03-23 | | Identifier: | N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide |
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 | | RC2 | | Name: | N-{3-[5-oxo-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]phenyl}glycinamide | | Formula: | C17 H19 N7 O2 S | | SMILES: | O=C(Nc4cccc(C1=NN2C(=O)C=C(N=C2S1)N3CCNCC3)c4)CN | | InChi: | InChI=1S/C17H19N7O2S/c18-10-14(25)20-12-3-1-2-11(8-12)16-22-24-15(26)9-13(21-17(24)27-16)23-6-4-19-5-7-23/h1-3,8-9,19H,4-7,10,18H2,(H,20,25) | | Definition date: | 2011-08-30 | | Last modified: | 2012-03-23 | | Identifier: | N-{3-[5-oxo-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]phenyl}glycinamide |
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 | | BT9 | | Name: | 3-{[4-(trifluoromethyl)phenyl]amino}benzoic acid | | Formula: | C14 H10 F3 N O2 | | SMILES: | FC(F)(F)c1ccc(cc1)Nc2cc(ccc2)C(=O)O | | InChi: | InChI=1S/C14H10F3NO2/c15-14(16,17)10-4-6-11(7-5-10)18-12-3-1-2-9(8-12)13(19)20/h1-8,18H,(H,19,20) | | Definition date: | 2012-01-19 | | Last modified: | 2012-03-23 | | Identifier: | 3-{[4-(trifluoromethyl)phenyl]amino}benzoic acid |
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 | | DN3 | | Name: | 3-[(dimethylamino)methyl]-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide | | Formula: | C17 H18 N6 O | | SMILES: | O=C(c1cccc(c1)CN(C)C)Nc2cccc(c2)c3nnnn3 | | InChi: | InChI=1S/C17H18N6O/c1-23(2)11-12-5-3-7-14(9-12)17(24)18-15-8-4-6-13(10-15)16-19-21-22-20-16/h3-10H,11H2,1-2H3,(H,18,24)(H,19,20,21,22) | | Definition date: | 2012-01-20 | | Last modified: | 2012-03-23 | | Identifier: | 3-[(dimethylamino)methyl]-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide |
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