| G46 | Name: | GUANOSINE-5'-MONOTHIOPHOSPHATE | Formula: | C10 H14 N5 O7 P S | SMILES: | O=P(O)(S)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O | InChi: | InChI=1S/C10H14N5O7PS/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(19,20)24/h2-3,5-6,9,16-17H,1H2,(H2,19,20,24)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 | Synonyms: | 5'-O-thiophosphonoguanosine | Definition date: | 1998-01-07 | Last modified: | 2020-06-17 | Identifier: | 5'-O-thiophosphonoguanosine |
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| GCG | Name: | BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE | Formula: | C27 H49 N9 O10 S2 | SMILES: | O=C(NCC(=O)NCCCNCCCCNC(=O)CNC(=O)C(NC(=O)CCC(C(=O)O)N)CS)C(NC(=O)CCC(C(=O)O)N)CS | InChi: | InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1 | Synonyms: | TRYPANOTHIONE | Definition date: | 1999-07-08 | Last modified: | 2020-06-17 | Identifier: | (2S,7R,26R,31S)-2,31-diamino-5,8,11,22,25,28-hexaoxo-7,26-bis(sulfanylmethyl)-6,9,12,16,21,24,27-heptaazadotriacontane-1,32-dioic acid (non-preferred name) |
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| HKT | Name: | 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine | Formula: | C17 H16 F N3 O2 S | SMILES: | CNCc1cn(c(c1)c2ccccc2F)[S](=O)(=O)c3cccnc3 | InChi: | InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3 | Synonyms: | Vonoprazan | Definition date: | 2017-10-20 | Last modified: | 2020-06-17 | Release date: | 2018-04-11 | Identifier: | 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine |
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| LUT | Name: | (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL | Formula: | C40 H56 O2 | SMILES: | OC2CC(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1C(=CC(O)CC1(C)C)C)C)C)C)C)C(C)(C)C2)C | InChi: | InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-/m0/s1 | Synonyms: | (3R,3'R)-BETA,BETA-CAROTENE-3,3'-DIOL | Definition date: | 2003-12-22 | Last modified: | 2020-05-27 | Identifier: | (3R,3'S,6R)-4,5-didehydro-5,6-dihydro-beta,beta-carotene-3,3'-diol |
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| MEZ | Name: | (2E)-2-METHYLBUT-2-ENEDIOIC ACID | Formula: | C5 H6 O4 | SMILES: | O=C(O)C=C(C(=O)O)C | InChi: | InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+ | Synonyms: | MESACONIC ACID | Definition date: | 2004-11-18 | Last modified: | 2020-05-27 | Identifier: | (2E)-2-methylbut-2-enedioic acid |
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| CP0 | Name: | (4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4'-BIPIPERIDINE-1'-CARBOXYLATE | Formula: | C33 H38 N4 O6 | SMILES: | O=C7OCC=6C(=O)N2C(c1nc5c(c(c1C2)CC)cc(OC(=O)N4CCC(N3CCCCC3)CC4)cc5)=CC=6C7(O)CC | InChi: | InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 | Synonyms: | IRINOTECAN | Definition date: | 2004-08-02 | Last modified: | 2020-05-27 | Identifier: | (4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl 1,4'-bipiperidine-1'-carboxylate |
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| 0ZJ | Name: | N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide | Formula: | C23 H36 Cl N6 O4 S | SMILES: | O=C(NC(CCCNC(=[NH2+])N)C(O)CCl)C2N(C(=O)C(NC(=O)CS)Cc1ccccc1)CCC2 | InChi: | InChI=1S/C23H35ClN6O4S/c24-13-19(31)16(8-4-10-27-23(25)26)29-21(33)18-9-5-11-30(18)22(34)17(28-20(32)14-35)12-15-6-2-1-3-7-15/h1-3,6-7,16-19,31,35H,4-5,8-14H2,(H,28,32)(H,29,33)(H4,25,26,27)/p+1/t16-,17+,18-,19+/m0/s1 | Synonyms: | ATA-FPR-CH2Cl | Definition date: | 2008-08-05 | Last modified: | 2020-05-26 | Identifier: | N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide |
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| 0ZO | Name: | N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide | Formula: | C25 H35 Cl N4 O7 | SMILES: | O=C(NC(Cc1ccccc1)C(O)CCl)C2N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)O)C)C)CCC2 | InChi: | InChI=1S/C25H35ClN4O7/c1-15(27-21(32)10-11-22(33)34)23(35)28-16(2)25(37)30-12-6-9-19(30)24(36)29-18(20(31)14-26)13-17-7-4-3-5-8-17/h3-5,7-8,15-16,18-20,31H,6,9-14H2,1-2H3,(H,27,32)(H,28,35)(H,29,36)(H,33,34)/t15-,16-,18-,19-,20+/m0/s1 | Synonyms: | AAPF-chloromethylketone | Definition date: | 2009-01-13 | Last modified: | 2020-05-26 | Identifier: | N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide |
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| VJK | Name: | (2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]butanamide | Formula: | C18 H19 F3 N6 O | SMILES: | C(C(Nc1ccnc(n1)c2cnc3c2cccn3)(C)C(NCC(F)(F)F)=O)C | InChi: | InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1 | Synonyms: | Decernotinib | Definition date: | 2015-03-20 | Last modified: | 2020-05-26 | Release date: | 2015-08-12 | Identifier: | N~2~-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-D-isovalinamide |
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| RFJ | Name: | 2'-O-methyl-5'-O-thiophosphonoguanosine | Formula: | C11 H16 N5 O7 P S | SMILES: | COC3C(n2c1N=C(N)NC(c1nc2)=O)OC(C3O)COP(O)(O)=S | InChi: | InChI=1S/C11H16N5O7PS/c1-21-7-6(17)4(2-22-24(19,20)25)23-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,25)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1 | Definition date: | 2020-02-11 | Last modified: | 2020-04-24 | Release date: | 2020-04-29 | Identifier: | 2'-O-methyl-5'-O-thiophosphonoguanosine |
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| MZK | Name: | 6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-quinolin-2-one | Formula: | C16 H12 F3 N O | SMILES: | FC(F)(F)c1ccc(cc1)c2ccc3NC(=O)CCc3c2 | InChi: | InChI=1S/C16H12F3NO/c17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-3,5-7,9H,4,8H2,(H,20,21) | Definition date: | 2019-10-29 | Last modified: | 2020-02-28 | Release date: | 2020-03-04 | Identifier: | 6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-quinolin-2-one |
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| N6W | Name: | benzo[b][1]benzazepine-11-carboxamide | Formula: | C15 H12 N2 O | SMILES: | NC(=O)N1c2ccccc2C=Cc3ccccc13 | InChi: | InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) | Definition date: | 2019-11-14 | Last modified: | 2020-02-21 | Release date: | 2020-02-26 | Identifier: | benzo[b][1]benzazepine-11-carboxamide |
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| M8Z | Name: | 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide | Formula: | C24 H30 N8 O | SMILES: | CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[CH](N)C3)cc(c1)C(C)(C)C#N | InChi: | InChI=1S/C24H30N8O/c1-23(2,13-25)15-8-16(24(3,4)14-26)10-18(9-15)30-21-19(20(28)33)11-29-22(31-21)32-7-5-6-17(27)12-32/h8-11,17H,5-7,12,27H2,1-4H3,(H2,28,33)(H,29,30,31)/t17-/m0/s1 | Definition date: | 2019-10-08 | Last modified: | 2019-11-08 | Release date: | 2019-11-13 | Identifier: | 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide |
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| L8S | Name: | 9-{5-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-3,9-dihydro-1H-purine-2,6-dione | Formula: | C10 H15 N4 O14 P3 S | SMILES: | N2C(Nc1n(cnc1C2=O)C3C(O)C(O)C(COP(O)(=O)OP(O)(=O)OP(O)(O)=S)O3)=O | InChi: | InChI=1S/C10H15N4O14P3S/c15-5-3(1-25-29(19,20)27-30(21,22)28-31(23,24)32)26-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H2,12,13,17,18)/t3-,5-,6+,9+/m0/s1 | Definition date: | 2019-02-14 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | 9-{5-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-3,9-dihydro-1H-purine-2,6-dione |
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| 64P | Name: | 5-aminothymidine 5'-(dihydrogen phosphate) | Formula: | C10 H18 N3 O8 P | SMILES: | O=C1N(CC(C(=O)N1)(N)C)C2OC(C(O)C2)COP(=O)(O)O | InChi: | InChI=1S/C10H18N3O8P/c1-10(11)4-13(9(16)12-8(10)15)7-2-5(14)6(21-7)3-20-22(17,18)19/h5-7,14H,2-4,11H2,1H3,(H,12,15,16)(H2,17,18,19)/t5-,6+,7+,10+/m0/s1 | Definition date: | 2009-03-04 | Last modified: | 2019-07-24 | Identifier: | 5-aminothymidine 5'-(dihydrogen phosphate) |
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| D62 | Name: | (4aS,8aR)-2-(1-{2-aminothieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4-(3,4- dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one | Formula: | C27 H30 N6 O3 S | SMILES: | COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5sccc45)C(=O)[CH]6CC=CC[CH]26 | InChi: | InChI=1S/C27H30N6O3S/c1-35-21-8-7-16(15-22(21)36-2)23-18-5-3-4-6-19(18)26(34)33(31-23)17-9-12-32(13-10-17)24-20-11-14-37-25(20)30-27(28)29-24/h3-4,7-8,11,14-15,17-19H,5-6,9-10,12-13H2,1-2H3,(H2,28,29,30)/t18-,19+/m0/s1 | Definition date: | 2017-12-28 | Last modified: | 2019-04-05 | Release date: | 2019-04-10 | Identifier: | (4~{a}~{S},8~{a}~{R})-2-[1-(2-azanylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one |
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| LTJ | Name: | 4-[(3S)-3-{[(2E)-but-2-enoyl]amino}piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide | Formula: | C20 H25 F N4 O2 | SMILES: | C3(CCCN(c1c2c(c(cc1F)C(=O)N)nc(C)c2C)C3)NC(C=[C@H]C)=O | InChi: | InChI=1S/C20H25FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h4,6,9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/b6-4+/t13-/m0/s1 | Definition date: | 2019-03-13 | Last modified: | 2019-03-29 | Release date: | 2019-04-03 | Identifier: | 4-[(3S)-3-{[(2E)-but-2-enoyl]amino}piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide |
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| 9H3 | Name: | 1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-2H-spiro[1-benzofuran-3,4'-piperidin]-2-one | Formula: | C20 H21 N3 O3 | SMILES: | C15(C(Oc2c1cccc2)=O)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5 | InChi: | InChI=1S/C20H21N3O3/c24-17-13-5-1-3-7-15(13)21-19(22-17)23-11-9-20(10-12-23)14-6-2-4-8-16(14)26-18(20)25/h2,4,6,8H,1,3,5,7,9-12H2,(H,21,22,24) | Definition date: | 2018-04-27 | Last modified: | 2019-03-29 | Release date: | 2019-04-03 | Identifier: | 1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-2H-spiro[1-benzofuran-3,4'-piperidin]-2-one |
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| 9RW | Name: | (2~{S})-2-phenylpropanoic acid | Formula: | C9 H10 O2 | SMILES: | C[CH](C(O)=O)c1ccccc1 | InChi: | InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1 | Definition date: | 2017-07-05 | Last modified: | 2018-12-07 | Release date: | 2018-12-12 | Identifier: | (2~{S})-2-phenylpropanoic acid |
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| PCZ | Name: | (2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | Formula: | C14 H15 N5 O5 S2 | SMILES: | O=CC(C1N=C(C(=C)CS1)C(=O)O)NC(=O)C(=N/OC)c2csc(n2)N | InChi: | InChI=1S/C14H15N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12H,1,4H2,2H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t7-,12-/m1/s1 | Synonyms: | CEFOTAXIME PRODUCT, OPEN FORM | Definition date: | 2004-12-16 | Last modified: | 2018-12-05 | Identifier: | (2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
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| FN8 | Name: | (~{Z})-5-[(1~{S},2~{S})-2-acetamido-1-oxidanyl-5-[oxidanyl(propanoyl)amino]pentoxy]-~{N},3-dimethyl-~{N}-oxidanyl-pent-2-enamide | Formula: | C17 H31 N3 O7 | SMILES: | CCC(=O)N(O)CCC[CH](NC(C)=O)[CH](O)OCCC(C)=CC(=O)N(C)O | InChi: | InChI=1S/C17H31N3O7/c1-5-15(22)20(26)9-6-7-14(18-13(3)21)17(24)27-10-8-12(2)11-16(23)19(4)25/h11,14,17,24-26H,5-10H2,1-4H3,(H,18,21)/b12-11-/t14-,17-/m0/s1 | Definition date: | 2018-07-20 | Last modified: | 2018-08-10 | Release date: | 2018-08-15 | Identifier: | (~{Z})-5-[(1~{S},2~{S})-2-acetamido-1-oxidanyl-5-[oxidanyl(propanoyl)amino]pentoxy]-~{N},3-dimethyl-~{N}-oxidanyl-pent-2-enamide |
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| BUW | Name: | R-ethopropazine | Formula: | C19 H24 N2 S | SMILES: | CCN(CC)[CH](C)CN1c2ccccc2Sc3ccccc13 | InChi: | InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3/t15-/m1/s1 | Definition date: | 2017-10-14 | Last modified: | 2017-12-08 | Release date: | 2017-12-13 | Identifier: | (2~{R})-~{N},~{N}-diethyl-1-phenothiazin-10-yl-propan-2-amine |
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| ZEX | Name: | (1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol | Formula: | C40 H56 O2 | SMILES: | OC2CC(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=CC(C)C(O)CC1(C)C)C)C)C)C)C(C)(C)C2)C | InChi: | InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-35-25-34(6)38(42)28-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-37-33(5)26-36(41)27-40(37,9)10/h11-25,34,36,38,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,36-,38+/m0/s1 | Definition date: | 2005-09-06 | Last modified: | 2017-10-30 | Identifier: | (1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol |
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| 938 | Name: | 4-chloranylpyrimidin-5-amine | Formula: | C4 H4 Cl N3 | SMILES: | Nc1cncnc1Cl | InChi: | InChI=1S/C4H4ClN3/c5-4-3(6)1-7-2-8-4/h1-2H,6H2 | Definition date: | 2017-04-13 | Last modified: | 2017-07-07 | Release date: | 2017-07-12 | Identifier: | 4-chloranylpyrimidin-5-amine |
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| 73W | Name: | 5'-O-[(dithiophosphono)]cytidine | Formula: | C9 H14 N3 O6 P S2 | SMILES: | O=C1N=C(N)C=CN1C2C(C(C(O2)COP(=S)(O)S)O)O | InChi: | InChI=1S/C9H14N3O6PS2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(18-8)3-17-19(16,20)21/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,20,21)/t4-,6-,7-,8-/m1/s1 | Definition date: | 2016-08-19 | Last modified: | 2017-02-03 | Release date: | 2017-02-08 | Identifier: | 5'-O-[(dithiophosphono)]cytidine |
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