 | | B3G | | Name: | (1R,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | | Formula: | C22 H32 Cl N3 O8 S | | SMILES: | C1(=O)NCCC1CC(NC(C(NC(=O)OCCc2cccc(c2)Cl)CC(C)C)=O)C(O)S(=O)(O)=O | | InChi: | InChI=1S/C22H32ClN3O8S/c1-13(2)10-17(26-22(30)34-9-7-14-4-3-5-16(23)11-14)20(28)25-18(21(29)35(31,32)33)12-15-6-8-24-19(15)27/h3-5,11,13,15,17-18,21,29H,6-10,12H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t15-,17-,18-,21+/m0/s1 | | Definition date: | 2017-07-31 | | Last modified: | 2018-03-29 | | Release date: | 2018-04-04 | | Identifier: | (1R,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | | F1V | | Name: | N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,2-dimethylpropanamide | | Formula: | C16 H22 N2 O2 | | SMILES: | c1(OC)ccc2c(c1)c(CCNC(=O)C(C)(C)C)cn2 | | InChi: | InChI=1S/C16H22N2O2/c1-16(2,3)15(19)17-8-7-11-10-18-14-6-5-12(20-4)9-13(11)14/h5-6,9-10,18H,7-8H2,1-4H3,(H,17,19) | | Definition date: | 2018-02-23 | | Last modified: | 2018-03-29 | | Release date: | 2018-04-04 | | Identifier: | N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,2-dimethylpropanamide |
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 | | F6D | | Name: | (3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile | | Formula: | C24 H25 Cl N8 O | | SMILES: | c1(OC)ccccc1C(CNc2n4c(nc(C)c2)nc(NC(CC#N)c3cc(ccc3)Cl)n4)N | | InChi: | InChI=1S/C24H25ClN8O/c1-15-12-22(28-14-19(27)18-8-3-4-9-21(18)34-2)33-24(29-15)31-23(32-33)30-20(10-11-26)16-6-5-7-17(25)13-16/h3-9,12-13,19-20,28H,10,14,27H2,1-2H3,(H,30,32)/t19-,20-/m1/s1 | | Definition date: | 2018-03-02 | | Last modified: | 2018-03-29 | | Release date: | 2018-04-04 | | Identifier: | (3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile |
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 | | EUJ | | Name: | (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate | | Formula: | C25 H49 O19 P3 | | SMILES: | C1(C(C(C(C(C1O)OP(O)(O)=O)O)OP(O)(O)=O)O)OP(=O)(O)OCC(COC(=O)CCCCCCC)OC(CCCCCCC)=O | | InChi: | InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20-,21-,22-,23-,24+,25-/m1/s1 | | Definition date: | 2018-02-01 | | Last modified: | 2018-03-29 | | Release date: | 2018-04-04 | | Identifier: | (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate |
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 | | 83O | | Name: | (2S)-2-azanyl-3-(4H-1,2,4-triazol-3-yl)propanoic acid | | Formula: | C5 H8 N4 O2 | | SMILES: | N[CH](Cc1[nH]cnn1)C(O)=O | | InChi: | InChI=1S/C5H8N4O2/c6-3(5(10)11)1-4-7-2-8-9-4/h2-3H,1,6H2,(H,10,11)(H,7,8,9)/t3-/m0/s1 | | Definition date: | 2017-03-31 | | Last modified: | 2018-03-29 | | Release date: | 2018-04-04 | | Identifier: | (2~{S})-2-azanyl-3-(4~{H}-1,2,4-triazol-3-yl)propanoic acid |
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 | | DLB | | Name: | 3-[1'-[(2~{S})-2-(4-chlorophenyl)-3-methyl-butanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]propanoic acid | | Formula: | C25 H28 Cl N O5 | | SMILES: | CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccc(CCC(O)=O)cc3O2)c4ccc(Cl)cc4 | | InChi: | InChI=1S/C25H28ClNO5/c1-16(2)23(18-5-7-19(26)8-6-18)24(30)27-13-11-25(12-14-27)31-20-9-3-17(4-10-22(28)29)15-21(20)32-25/h3,5-9,15-16,23H,4,10-14H2,1-2H3,(H,28,29)/t23-/m0/s1 | | Definition date: | 2018-01-24 | | Last modified: | 2018-03-29 | | Release date: | 2018-04-04 | | Identifier: | 3-[1'-[(2~{S})-2-(4-chlorophenyl)-3-methyl-butanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]propanoic acid |
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 | | QWV | | Name: | N-[(2S,3R)-3-hydroxy-1-{[6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide | | Formula: | C59 H107 N O9 | | SMILES: | C(OC2C(C(C(O)C(COC(CCc1ccccc1)=O)O2)O)O)C(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)C(CCCCCCCCCCCCCCC)O | | InChi: | InChI=1S/C59H107NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-54(62)60-51(52(61)44-40-35-33-31-29-27-16-14-12-10-8-6-4-2)48-68-59-58(66)57(65)56(64)53(69-59)49-67-55(63)47-46-50-42-38-37-39-43-50/h37-39,42-43,51-53,56-59,61,64-66H,3-36,40-41,44-49H2,1-2H3,(H,60,62)/t51-,52+,53+,56-,57-,58+,59-/m0/s1 | | Definition date: | 2017-11-20 | | Last modified: | 2018-03-29 | | Release date: | 2018-04-04 | | Identifier: | N-[(2S,3R)-3-hydroxy-1-{[6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide |
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 | | F8G | | Name: | S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (5R,10R)-7-hydroxy-10-methyl-2-oxo-1-oxaspiro[4.5]dec-6-ene-6-carbothioate (non-preferred name) | | Formula: | C32 H48 N7 O20 P3 S | | SMILES: | c12n(cnc1c(N)ncn2)C3OC(C(C3O)OP(O)(=O)O)COP(OP(OCC(C(C(NCCC(NCCSC(C4=C(CCC(C45CCC(O5)=O)C)O)=O)=O)=O)O)(C)C)(O)=O)(=O)O | | InChi: | InChI=1S/C32H48N7O20P3S/c1-16-4-5-17(40)21(32(16)8-6-20(42)57-32)30(46)63-11-10-34-19(41)7-9-35-28(45)25(44)31(2,3)13-55-62(52,53)59-61(50,51)54-12-18-24(58-60(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-16,18,23-25,29,40,43-44H,4-13H2,1-3H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t16-,18-,23-,24-,25+,29-,32-/m1/s1 | | Definition date: | 2018-03-14 | | Last modified: | 2018-03-23 | | Release date: | 2018-03-28 | | Identifier: | S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (5R,10R)-7-hydroxy-10-methyl-2-oxo-1-oxaspiro[4.5]dec-6-ene-6-carbothioate (non-preferred name) |
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 | | EG5 | | Name: | (3~{S},7~{R},10~{R},13~{R})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid | | Formula: | C35 H40 Cl N5 O7 | | SMILES: | CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CCC[C]23C=C[CH]4CC[CH](N4C3=O)C(=O)N5CC[CH]6C=C[CH]7CC[CH](N7C(=O)[CH]56)C(O)=O | | InChi: | InChI=1S/C35H40ClN5O7/c1-20(42)37-26(19-22-5-2-3-6-25(22)36)30(43)39-17-4-15-35(39)16-13-24-9-11-27(41(24)34(35)48)31(44)38-18-14-21-7-8-23-10-12-28(33(46)47)40(23)32(45)29(21)38/h2-3,5-8,13,16,21,23-24,26-29H,4,9-12,14-15,17-19H2,1H3,(H,37,42)(H,46,47)/t21-,23-,24-,26-,27-,28+,29-,35+/m0/s1 | | Definition date: | 2018-03-16 | | Last modified: | 2018-03-23 | | Release date: | 2018-03-28 | | Identifier: | (3~{S},7~{R},10~{R},13~{R})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid |
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 | | DQJ | | Name: | N-{(3S)-1-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide | | Formula: | C15 H22 N4 O2 | | SMILES: | C(N2CCC(NC(C1CC1)=O)C2)(c3cc(C(C)C)nn3)=O | | InChi: | InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m0/s1 | | Definition date: | 2017-11-01 | | Last modified: | 2018-03-23 | | Release date: | 2018-03-28 | | Identifier: | N-{(3S)-1-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide |
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 | | AUN | | Name: | (2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide | | Formula: | C22 H20 Br N5 O2 | | SMILES: | C[CH](Oc1ccc(cc1)c2cn(C)cn2)C(=O)Nc3[nH]c(cn3)c4ccc(Br)cc4 | | InChi: | InChI=1S/C22H20BrN5O2/c1-14(30-18-9-5-16(6-10-18)20-12-28(2)13-25-20)21(29)27-22-24-11-19(26-22)15-3-7-17(23)8-4-15/h3-14H,1-2H3,(H2,24,26,27,29)/t14-/m0/s1 | | Definition date: | 2017-08-23 | | Last modified: | 2018-03-23 | | Release date: | 2018-03-28 | | Identifier: | (2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide |
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 | | AUQ | | Name: | (2~{S})-~{N}-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide | | Formula: | C16 H16 I N O3 | | SMILES: | COc1ccc(O[CH](C)C(=O)Nc2ccc(I)cc2)cc1 | | InChi: | InChI=1S/C16H16INO3/c1-11(21-15-9-7-14(20-2)8-10-15)16(19)18-13-5-3-12(17)4-6-13/h3-11H,1-2H3,(H,18,19)/t11-/m0/s1 | | Definition date: | 2017-08-23 | | Last modified: | 2018-03-23 | | Release date: | 2018-03-28 | | Identifier: | (2~{S})-~{N}-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide |
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 | | C4V | | Name: | (1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid | | Formula: | C26 H35 N3 O3 | | SMILES: | CC(CN(CC(C)C)c1ccc(cc1NC(Nc2ccc(cc2)C)=O)C3C(C(=O)O)C3)C | | InChi: | InChI=1S/C26H35N3O3/c1-16(2)14-29(15-17(3)4)24-11-8-19(21-13-22(21)25(30)31)12-23(24)28-26(32)27-20-9-6-18(5)7-10-20/h6-12,16-17,21-22H,13-15H2,1-5H3,(H,30,31)(H2,27,28,32)/t21-,22-/m1/s1 | | Definition date: | 2017-09-13 | | Last modified: | 2018-03-16 | | Release date: | 2018-03-21 | | Identifier: | (1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid |
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 | | C51 | | Name: | (2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide | | Formula: | C25 H25 N3 O | | SMILES: | c1(ccc(C#N)cc1)NC(C(C4CCC(c2ccnc3c2cccc3)CC4)C)=O | | InChi: | InChI=1S/C25H25N3O/c1-17(25(29)28-21-12-6-18(16-26)7-13-21)19-8-10-20(11-9-19)22-14-15-27-24-5-3-2-4-23(22)24/h2-7,12-15,17,19-20H,8-11H2,1H3,(H,28,29)/t17-,19-,20+/m1/s1 | | Definition date: | 2017-09-13 | | Last modified: | 2018-03-16 | | Release date: | 2018-03-21 | | Identifier: | (2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide |
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 | | 8VK | | Name: | ethyl (3~{S},7~{R},10~{R},11~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-11-ethyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylate | | Formula: | C39 H48 Cl N5 O7 | | SMILES: | CCOC(=O)[CH]1C[CH](CC)[CH]2C=C[CH]3CCN([CH]3C(=O)N12)C(=O)[CH]4CC[CH]5C=C[C]6(CCCN6C(=O)[CH](Cc7ccccc7Cl)NC(C)=O)C(=O)N45 | | InChi: | InChI=1S/C39H48ClN5O7/c1-4-24-22-32(37(50)52-5-2)45-30(24)13-11-25-16-20-42(33(25)36(45)49)35(48)31-14-12-27-15-18-39(38(51)44(27)31)17-8-19-43(39)34(47)29(41-23(3)46)21-26-9-6-7-10-28(26)40/h6-7,9-11,13,15,18,24-25,27,29-33H,4-5,8,12,14,16-17,19-22H2,1-3H3,(H,41,46)/t24-,25+,27+,29+,30+,31+,32+,33+,39-/m1/s1 | | Definition date: | 2017-03-13 | | Last modified: | 2018-03-16 | | Release date: | 2018-03-21 | | Identifier: | ethyl (3~{S},7~{R},10~{R},11~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-11-ethyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylate |
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 | | MVG | | Name: | 4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid | | Formula: | C21 H19 N5 O2 | | SMILES: | O=C(O)c1ccc(cc1)c2nc(cnc2)n4ncc3ccc(cc34)NC(C)C | | InChi: | InChI=1S/C21H19N5O2/c1-13(2)24-17-8-7-16-10-23-26(19(16)9-17)20-12-22-11-18(25-20)14-3-5-15(6-4-14)21(27)28/h3-13,24H,1-2H3,(H,27,28) | | Definition date: | 2013-09-26 | | Last modified: | 2018-03-16 | | Release date: | 2018-03-21 | | Identifier: | 4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid |
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 | | 8TB | | Name: | (3~{S},7~{R},10~{R},11~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-11-methyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid | | Formula: | C36 H42 Cl N5 O7 | | SMILES: | C[CH]1C[CH](N2[CH]1C=C[CH]3CCN([CH]3C2=O)C(=O)[CH]4CC[CH]5C=C[C]6(CCCN6C(=O)[CH](Cc7ccccc7Cl)NC(C)=O)C(=O)N45)C(O)=O | | InChi: | InChI=1S/C36H42ClN5O7/c1-20-18-29(34(47)48)42-27(20)10-8-22-13-17-39(30(22)33(42)46)32(45)28-11-9-24-12-15-36(35(49)41(24)28)14-5-16-40(36)31(44)26(38-21(2)43)19-23-6-3-4-7-25(23)37/h3-4,6-8,10,12,15,20,22,24,26-30H,5,9,11,13-14,16-19H2,1-2H3,(H,38,43)(H,47,48)/t20-,22+,24+,26+,27+,28+,29+,30+,36-/m1/s1 | | Definition date: | 2017-03-06 | | Last modified: | 2018-03-16 | | Release date: | 2018-03-21 | | Identifier: | (3~{S},7~{R},10~{R},11~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-11-methyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid |
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 | | 9YZ | | Name: | methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate | | Formula: | C13 H16 N2 O3 | | SMILES: | CCC(=O)N1CCN(C(=O)OC)c2ccccc12 | | InChi: | InChI=1S/C13H16N2O3/c1-3-12(16)14-8-9-15(13(17)18-2)11-7-5-4-6-10(11)14/h4-7H,3,8-9H2,1-2H3 | | Definition date: | 2017-08-05 | | Last modified: | 2018-03-09 | | Release date: | 2018-03-14 | | Identifier: | methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate |
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 | | AAK | | Name: | ~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate | | Formula: | C16 H22 N2 O3 | | SMILES: | CCC(=O)N1CCN(C(=O)OC(C)(C)C)c2ccccc12 | | InChi: | InChI=1S/C16H22N2O3/c1-5-14(19)17-10-11-18(15(20)21-16(2,3)4)13-9-7-6-8-12(13)17/h6-9H,5,10-11H2,1-4H3 | | Definition date: | 2017-08-18 | | Last modified: | 2018-03-09 | | Release date: | 2018-03-14 | | Identifier: | ~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate |
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 | | AEQ | | Name: | methyl 1-propanoyl-3,4-dihydro-2~{H}-quinoline-6-carboxylate | | Formula: | C14 H17 N O3 | | SMILES: | CCC(=O)N1CCCc2cc(ccc12)C(=O)OC | | InChi: | InChI=1S/C14H17NO3/c1-3-13(16)15-8-4-5-10-9-11(14(17)18-2)6-7-12(10)15/h6-7,9H,3-5,8H2,1-2H3 | | Definition date: | 2017-08-18 | | Last modified: | 2018-03-09 | | Release date: | 2018-03-14 | | Identifier: | methyl 1-propanoyl-3,4-dihydro-2~{H}-quinoline-6-carboxylate |
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 | | 8Z4 | | Name: | (4AS,8AR)-4-(3-{4-[(3R)-3-HYDROXYPYRROLIDINE-1- | | Formula: | C29 H33 N3 O4 | | SMILES: | COc1ccc(cc1c2ccc(cc2)C(=O)N3CC[CH](O)C3)C4=NN(C(C)C)C(=O)[CH]5CC=CC[CH]45 | | InChi: | InChI=1S/C29H33N3O4/c1-18(2)32-29(35)24-7-5-4-6-23(24)27(30-32)21-12-13-26(36-3)25(16-21)19-8-10-20(11-9-19)28(34)31-15-14-22(33)17-31/h4-5,8-13,16,18,22-24,33H,6-7,14-15,17H2,1-3H3/t22-,23+,24-/m1/s1 | | Definition date: | 2016-06-06 | | Last modified: | 2018-03-09 | | Release date: | 2018-03-14 | | Identifier: | (4aS,8aR)-4-[4-methoxy-3-[4-[(3R)-3-oxidanylpyrrolidin-1-yl]carbonylphenyl]phenyl]-2-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-one |
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 | | 908 | | Name: | 4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide | | Formula: | C27 H30 N4 O4 | | SMILES: | COc1ccc(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34 | | InChi: | InChI=1S/C27H30N4O4/c1-16(2)31-27(34)21-7-5-4-6-20(21)25(30-31)19-12-13-23(35-3)22(14-19)17-8-10-18(11-9-17)26(33)29-15-24(28)32/h4-5,8-14,16,20-21H,6-7,15H2,1-3H3,(H2,28,32)(H,29,33)/t20-,21+/m0/s1 | | Definition date: | 2016-06-08 | | Last modified: | 2018-03-09 | | Release date: | 2018-03-14 | | Identifier: | 4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide |
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 | | 9A8 | | Name: | 2-(4-propan-2-yloxyphenyl)-3~{H}-quinazolin-4-one | | Formula: | C17 H16 N2 O2 | | SMILES: | CC(C)Oc1ccc(cc1)C2=Nc3ccccc3C(=O)N2 | | InChi: | InChI=1S/C17H16N2O2/c1-11(2)21-13-9-7-12(8-10-13)16-18-15-6-4-3-5-14(15)17(20)19-16/h3-11H,1-2H3,(H,18,19,20) | | Definition date: | 2017-05-02 | | Last modified: | 2018-03-09 | | Release date: | 2018-03-14 | | Identifier: | 2-(4-propan-2-yloxyphenyl)-3~{H}-quinazolin-4-one |
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 | | CVL | | Name: | 5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one | | Formula: | C26 H32 N6 O4 | | SMILES: | COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(C)C)C(=O)C4(C)C | | InChi: | InChI=1S/C26H32N6O4/c1-17(2)32-25(33)26(3,4)23(29-32)19-10-13-21(34-5)22(16-19)36-15-7-6-14-35-20-11-8-18(9-12-20)24-27-30-31-28-24/h8-13,16-17H,6-7,14-15H2,1-5H3,(H,27,28,30,31) | | Definition date: | 2016-06-13 | | Last modified: | 2018-03-09 | | Release date: | 2018-03-14 | | Identifier: | 5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one |
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 | | EXJ | | Name: | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile | | Formula: | C15 H13 Cl N6 O | | SMILES: | C1(C)=Nc3n(C(C1)=O)nc(NC(CC#N)c2cc(Cl)ccc2)n3 | | InChi: | InChI=1S/C15H13ClN6O/c1-9-7-13(23)22-15(18-9)20-14(21-22)19-12(5-6-17)10-3-2-4-11(16)8-10/h2-4,8,12H,5,7H2,1H3,(H,19,21)/t12-/m1/s1 | | Definition date: | 2018-02-08 | | Last modified: | 2018-03-09 | | Release date: | 2018-03-14 | | Identifier: | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile |
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