| PKD | Name: | (4S)-3-(4-chlorobenzene-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid | Formula: | C11 H10 Cl N O3 S | SMILES: | C(C1CSCN1C(c2ccc(cc2)Cl)=O)(O)=O | InChi: | InChI=1S/C11H10ClNO3S/c12-8-3-1-7(2-4-8)10(14)13-6-17-5-9(13)11(15)16/h1-4,9H,5-6H2,(H,15,16)/t9-/m1/s1 | Definition date: | 2019-08-12 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | (4S)-3-(4-chlorobenzene-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid |
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| Q94 | Name: | N-{5-[(3R)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide | Formula: | C12 H16 N8 O2 S2 | SMILES: | c3(N1CCC(C1)Nc2nnc(NC(C)=O)s2)sc(nn3)NC(C)=O | InChi: | InChI=1S/C12H16N8O2S2/c1-6(21)13-9-16-17-11(23-9)15-8-3-4-20(5-8)12-19-18-10(24-12)14-7(2)22/h8H,3-5H2,1-2H3,(H,15,17)(H,13,16,21)(H,14,18,22)/t8-/m1/s1 | Definition date: | 2019-10-04 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | N-{5-[(3R)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide |
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| Q9A | Name: | N-{5-[(3S)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide | Formula: | C12 H16 N8 O2 S2 | SMILES: | C2C(CN(c1nnc(NC(C)=O)s1)C2)Nc3nnc(NC(C)=O)s3 | InChi: | InChI=1S/C12H16N8O2S2/c1-6(21)13-9-16-17-11(23-9)15-8-3-4-20(5-8)12-19-18-10(24-12)14-7(2)22/h8H,3-5H2,1-2H3,(H,15,17)(H,13,16,21)(H,14,18,22)/t8-/m0/s1 | Definition date: | 2019-10-04 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | N-{5-[(3S)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide |
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| Q9S | Name: | 5-{4-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]piperidin-1-yl}-1,3,4-thiadiazol-2-amine | Formula: | C9 H13 N7 O S2 | SMILES: | Nc3nnc(OC1CCN(CC1)c2nnc(N)s2)s3 | InChi: | InChI=1S/C9H13N7OS2/c10-6-12-14-8(18-6)16-3-1-5(2-4-16)17-9-15-13-7(11)19-9/h5H,1-4H2,(H2,10,12)(H2,11,13) | Definition date: | 2019-10-08 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | 5-{4-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]piperidin-1-yl}-1,3,4-thiadiazol-2-amine |
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| Q9V | Name: | N-[5-(4-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]oxy}piperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide | Formula: | C13 H17 N7 O3 S2 | SMILES: | C2C(CCN(c1nnc(NC(C)=O)s1)C2)Oc3nnc(NC(C)=O)s3 | InChi: | InChI=1S/C13H17N7O3S2/c1-7(21)14-10-16-18-12(24-10)20-5-3-9(4-6-20)23-13-19-17-11(25-13)15-8(2)22/h9H,3-6H2,1-2H3,(H,14,16,21)(H,15,17,22) | Definition date: | 2019-10-08 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | N-[5-(4-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]oxy}piperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide |
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| 970 | Name: | (2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one | Formula: | C23 H22 O6 | SMILES: | c3c4C(=O)C5c1c(cc(c(OC)c1)OC)OCC5Oc4c2CC(C(C)=C)Oc2c3 | InChi: | InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 | Definition date: | 2018-01-26 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | (2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one |
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| QL4 | Name: | (4S)-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-5-phenoxypentanoic acid | Formula: | C19 H23 N2 O8 P | SMILES: | N(=C/c1c(c(ncc1COP(O)(O)=O)C)O)C(COc2ccccc2)CCC(=O)O | InChi: | InChI=1S/C19H23N2O8P/c1-13-19(24)17(14(9-20-13)11-29-30(25,26)27)10-21-15(7-8-18(22)23)12-28-16-5-3-2-4-6-16/h2-6,9-10,15,24H,7-8,11-12H2,1H3,(H,22,23)(H2,25,26,27)/b21-10+/t15-/m0/s1 | Definition date: | 2019-11-12 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | (4S)-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-5-phenoxypentanoic acid |
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| QPM | Name: | 4-amino-2,2,6,6-tetramethylpiperidin-1-ol | Formula: | C9 H19 N2 O | SMILES: | N1([O-])C(C)(C)CC(CC1(C)C)N | InChi: | InChI=1S/C9H19N2O/c1-8(2)5-7(10)6-9(3,4)11(8)12/h7H,5-6,10H2,1-4H3/q-1 | Synonyms: | 4-Amino-TEMPO | Definition date: | 2019-12-06 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | 4-amino-2,2,6,6-tetramethylpiperidin-1-olate |
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| QQN | Name: | [2-[(3-chlorophenyl)methylamino]-4-methoxy-1,3-benzoxazol-6-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone | Formula: | C22 H24 Cl N3 O4 | SMILES: | COc1cc(cc2oc(NCc3cccc(Cl)c3)nc12)C(=O)N4CC[CH](O)[CH](C)C4 | InChi: | InChI=1S/C22H24ClN3O4/c1-13-12-26(7-6-17(13)27)21(28)15-9-18(29-2)20-19(10-15)30-22(25-20)24-11-14-4-3-5-16(23)8-14/h3-5,8-10,13,17,27H,6-7,11-12H2,1-2H3,(H,24,25)/t13-,17-/m1/s1 | Definition date: | 2020-07-24 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | [2-[(3-chlorophenyl)methylamino]-4-methoxy-1,3-benzoxazol-6-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone |
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| QT8 | Name: | 3-oxidanylidenepentanoic acid | Formula: | C5 H8 O3 | SMILES: | CCC(=O)CC(O)=O | InChi: | InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8) | Synonyms: | 3-oxovalerate | Definition date: | 2020-08-05 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | 3-oxidanylidenepentanoic acid |
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| QZY | Name: | 3-{[benzyl(ethyl)carbamoyl]amino}-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid | Formula: | C27 H24 N2 O4 S | SMILES: | c1ccccc1Oc4ccc(c2cc(c(s2)C(O)=O)NC(=O)N(CC)Cc3ccccc3)cc4 | InChi: | InChI=1S/C27H24N2O4S/c1-2-29(18-19-9-5-3-6-10-19)27(32)28-23-17-24(34-25(23)26(30)31)20-13-15-22(16-14-20)33-21-11-7-4-8-12-21/h3-17H,2,18H2,1H3,(H,28,32)(H,30,31) | Definition date: | 2020-01-20 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | 3-{[benzyl(ethyl)carbamoyl]amino}-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid |
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| E9U | Name: | (2~{S})-4-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]butanoic acid | Formula: | C15 H22 N3 O9 P S | SMILES: | Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CCSC[CH](N)C(O)=O)C(O)=O)c1O | InChi: | InChI=1S/C15H22N3O9PS/c1-8-13(19)10(9(4-17-8)6-27-28(24,25)26)5-18-12(15(22)23)2-3-29-7-11(16)14(20)21/h4-5,11-12,19H,2-3,6-7,16H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)/b18-5+/t11-,12-/m0/s1 | Definition date: | 2019-11-27 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | (2~{S})-4-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]butanoic acid |
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| EUX | Name: | N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-[2,2,2-tris(fluoranyl)ethoxy]pyrido[4,3-b]indol-3-amine | Formula: | C31 H34 F3 N9 O3 S | SMILES: | CC(C)n1c2cc(Nc3ccnc(n3)c4cnn(c4)[S](=O)(=O)C5CC5)ncc2c6c(OCC(F)(F)F)cc(cc16)N7CCN(C)CC7 | InChi: | InChI=1S/C31H34F3N9O3S/c1-19(2)43-24-14-28(38-27-6-7-35-30(39-27)20-15-37-42(17-20)47(44,45)22-4-5-22)36-16-23(24)29-25(43)12-21(41-10-8-40(3)9-11-41)13-26(29)46-18-31(32,33)34/h6-7,12-17,19,22H,4-5,8-11,18H2,1-3H3,(H,35,36,38,39) | Definition date: | 2020-01-29 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | ~{N}-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-[2,2,2-tris(fluoranyl)ethoxy]pyrido[4,3-b]indol-3-amine |
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| F5O | Name: | 4-[[(1R)-2-[5-(2-fluoranyl-3-methoxy-phenyl)-3-[[2-fluoranyl-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]-1-phenyl-ethyl]amino]butanoic acid | Formula: | C32 H30 F5 N3 O5 | SMILES: | COc1cccc(c1F)C2=C(C)N(Cc3c(F)cccc3C(F)(F)F)C(=O)N(C[CH](NCCCC(O)=O)c4ccccc4)C2=O | InChi: | InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1 | Definition date: | 2020-03-31 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | 4-[[(1~{R})-2-[5-(2-fluoranyl-3-methoxy-phenyl)-3-[[2-fluoranyl-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]-1-phenyl-ethyl]amino]butanoic acid |
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| FQL | Name: | (2S,3R)-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-2-(methylamino)-3-oxidanyl-butanamide | Formula: | C17 H20 Cl2 N4 O3 | SMILES: | CN[CH]([CH](C)O)C(=O)NCC=CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O | InChi: | InChI=1S/C17H20Cl2N4O3/c1-10(24)15(20-2)16(25)21-5-3-4-6-23-9-22-14-8-13(19)12(18)7-11(14)17(23)26/h3-4,7-10,15,20,24H,5-6H2,1-2H3,(H,21,25)/b4-3+/t10-,15+/m1/s1 | Definition date: | 2020-06-15 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | (2~{S},3~{R})-~{N}-[(~{E})-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-2-(methylamino)-3-oxidanyl-butanamide |
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| FQR | Name: | [(E)-4-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)but-2-enyl] (2S,3R)-2-azanyl-3-oxidanyl-butanoate | Formula: | C16 H17 Br Cl N3 O4 | SMILES: | C[CH](O)[CH](N)C(=O)OCC=CCN1C=Nc2cc(Br)c(Cl)cc2C1=O | InChi: | InChI=1S/C16H17BrClN3O4/c1-9(22)14(19)16(24)25-5-3-2-4-21-8-20-13-7-11(17)12(18)6-10(13)15(21)23/h2-3,6-9,14,22H,4-5,19H2,1H3/b3-2+/t9-,14+/m1/s1 | Definition date: | 2020-06-15 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | [(~{E})-4-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)but-2-enyl] (2~{S},3~{R})-2-azanyl-3-oxidanyl-butanoate |
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| FQU | Name: | 5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl (2~{S},3~{R})-2-azanyl-3-oxidanyl-butanoate | Formula: | C17 H21 Br Cl N3 O4 | SMILES: | C[CH](O)[CH](N)C(=O)OCCCCCN1C=Nc2cc(Br)c(Cl)cc2C1=O | InChi: | InChI=1S/C17H21BrClN3O4/c1-10(23)15(20)17(25)26-6-4-2-3-5-22-9-21-14-8-12(18)13(19)7-11(14)16(22)24/h7-10,15,23H,2-6,20H2,1H3/t10-,15+/m1/s1 | Definition date: | 2020-06-15 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | 5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl (2~{S},3~{R})-2-azanyl-3-oxidanyl-butanoate |
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| H4X | Name: | (6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene | Formula: | C42 H64 O2 | SMILES: | COC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)OC | InChi: | InChI=1S/C42H64O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-18,21-30H,19-20,31-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+ | Definition date: | 2020-06-10 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | (6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene |
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| DSM | Name: | 3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPROPAN-1-AMINE | Formula: | C18 H22 N2 | SMILES: | c1cc3c(cc1)CCc2c(cccc2)N3CCCNC | InChi: | InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3 | Synonyms: | Desipramine | Definition date: | 2007-07-17 | Last modified: | 2020-09-29 | Identifier: | 3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine |
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| IXX | Name: | 3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE | Formula: | C19 H24 N2 | SMILES: | c1cc3c(cc1)CCc2c(cccc2)N3CCCN(C)C | InChi: | InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 | Synonyms: | 5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine | Definition date: | 2007-06-07 | Last modified: | 2020-09-28 | Identifier: | 3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine |
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| YIC | Name: | (2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid | Formula: | C23 H32 N2 O4 | SMILES: | OC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCCN2C(=O)CCC3CCCC3 | InChi: | InChI=1S/C23H32N2O4/c26-21(14-13-17-8-4-5-9-17)25-15-7-6-12-20(25)22(27)24-19(23(28)29)16-18-10-2-1-3-11-18/h1-3,10-11,17,19-20H,4-9,12-16H2,(H,24,27)(H,28,29)/t19-,20-/m0/s1 | Definition date: | 2019-10-08 | Last modified: | 2020-09-25 | Release date: | 2020-09-30 | Identifier: | (2~{S})-2-[[(2~{S})-1-(3-cyclopentylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid |
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| VVD | Name: | 5-(acetylamino)-2-fluorobenzoic acid | Formula: | C9 H8 F N O3 | SMILES: | N(c1ccc(F)c(c1)C(=O)O)C(C)=O | InChi: | InChI=1S/C9H8FNO3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14) | Definition date: | 2020-09-17 | Last modified: | 2020-09-25 | Release date: | 2020-09-30 | Identifier: | 5-(acetylamino)-2-fluorobenzoic acid |
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| V0S | Name: | 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide | Formula: | C28 H28 Cl N3 O S | SMILES: | C5(CCC(N(C(c2c(c1c(cccc1)s2)Cl)=O)Cc3cccc(c3)c4ccncc4)CC5)NC | InChi: | InChI=1S/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3/t22-,23- | Definition date: | 2020-06-11 | Last modified: | 2020-09-25 | Release date: | 2020-09-30 | Identifier: | 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide |
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| VVG | Name: | N-(2-fluorophenyl)ethanesulfonamide | Formula: | C8 H10 F N O2 S | SMILES: | N(c1ccccc1F)S(CC)(=O)=O | InChi: | InChI=1S/C8H10FNO2S/c1-2-13(11,12)10-8-6-4-3-5-7(8)9/h3-6,10H,2H2,1H3 | Definition date: | 2020-09-17 | Last modified: | 2020-09-25 | Release date: | 2020-09-30 | Identifier: | N-(2-fluorophenyl)ethanesulfonamide |
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| VVJ | Name: | N-cycloheptyl-N-methylmethanesulfonamide | Formula: | C9 H19 N O2 S | SMILES: | N(S(=O)(=O)C)(C1CCCCCC1)C | InChi: | InChI=1S/C9H19NO2S/c1-10(13(2,11)12)9-7-5-3-4-6-8-9/h9H,3-8H2,1-2H3 | Definition date: | 2020-09-17 | Last modified: | 2020-09-25 | Release date: | 2020-09-30 | Identifier: | N-cycloheptyl-N-methylmethanesulfonamide |
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