 | | 7NP | | Name: | (2S)-7-methoxy-2-methyl-3,4-dihydronaphthalen-1(2H)-one | | Formula: | C12 H14 O2 | | SMILES: | O=C2c1c(ccc(OC)c1)CCC2C | | InChi: | InChI=1S/C12H14O2/c1-8-3-4-9-5-6-10(14-2)7-11(9)12(8)13/h5-8H,3-4H2,1-2H3/t8-/m0/s1 | | Synonyms: | Bound form of 7-METHOXY-2-(PIPERIDIN-1-YLMETHYL)-3,4-DIHYDRONAPHTHALEN-1(2H)-ONE HYDROCHLORDIDE | | Definition date: | 2014-06-09 | | Last modified: | 2020-06-17 | | Release date: | 2014-07-23 | | Identifier: | (2S)-7-methoxy-2-methyl-3,4-dihydronaphthalen-1(2H)-one |
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 | | 7PT | | Name: | pentalenolactone | | Formula: | C15 H16 O5 | | SMILES: | C1(C4C3(C=C1C)C2(OC2)C(=O)OCC3C(=C4)C(O)=O)C | | InChi: | InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/t8-,10-,11+,14-,15-/m1/s1 | | Synonyms: | (2R,4a'S,7'S,7a'R,9a'R)-6',7'-dimethyl-3'-oxo-1',7',7a',9a'-tetrahydro-3'H-spiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9
'-carboxylic acid | | Definition date: | 2016-08-04 | | Last modified: | 2020-06-17 | | Release date: | 2016-09-14 | | Identifier: | (2R,4a'S,7'S,7a'R,9a'R)-6',7'-dimethyl-3'-oxo-1',7',7a',9a'-tetrahydro-3'H-spiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid |
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 | | 7RS | | Name: | N~2~-(3,4-difluorophenyl)-N-{2-methyl-5-[(piperazin-1-yl)methyl]phenyl}glycinamide | | Formula: | C20 H24 F2 N4 O | | SMILES: | C3N(Cc1cc(c(C)cc1)NC(=O)CNc2ccc(c(c2)F)F)CCNC3 | | InChi: | InChI=1S/C20H24F2N4O/c1-14-2-3-15(13-26-8-6-23-7-9-26)10-19(14)25-20(27)12-24-16-4-5-17(21)18(22)11-16/h2-5,10-11,23-24H,6-9,12-13H2,1H3,(H,25,27) | | Synonyms: | antagonist GW791343 | | Definition date: | 2016-12-02 | | Last modified: | 2020-06-17 | | Release date: | 2017-01-04 | | Identifier: | N~2~-(3,4-difluorophenyl)-N-{2-methyl-5-[(piperazin-1-yl)methyl]phenyl}glycinamide |
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 | | 7RV | | Name: | N-{[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl}-2-(phenylsulfanyl)pyridine-3-carboxamide | | Formula: | C28 H32 N4 O2 S | | SMILES: | C1COCCC1(CNC(=O)c2cccnc2Sc3ccccc3)N4CCN(CC4)c5ccccc5 | | InChi: | InChI=1S/C28H32N4O2S/c33-26(25-12-7-15-29-27(25)35-24-10-5-2-6-11-24)30-22-28(13-20-34-21-14-28)32-18-16-31(17-19-32)23-8-3-1-4-9-23/h1-12,15H,13-14,16-22H2,(H,30,33) | | Synonyms: | antagonist JNJ47965567 | | Definition date: | 2016-12-02 | | Last modified: | 2020-06-17 | | Release date: | 2017-01-04 | | Identifier: | N-{[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl}-2-(phenylsulfanyl)pyridine-3-carboxamide |
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 | | 7RY | | Name: | N-[2-({2-[(2-hydroxyethyl)amino]ethyl}amino)quinolin-5-yl]-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acetamide | | Formula: | C25 H34 N4 O2 | | SMILES: | C(Nc5ccc1c(cccc1NC(CC43CC2CC(CC(C2)C3)C4)=O)n5)CNCCO | | InChi: | InChI=1S/C25H34N4O2/c30-9-8-26-6-7-27-23-5-4-20-21(28-23)2-1-3-22(20)29-24(31)16-25-13-17-10-18(14-25)12-19(11-17)15-25/h1-5,17-19,26,30H,6-16H2,(H,27,28)(H,29,31)/t17-,18+,19-,25- | | Synonyms: | antagonist AZ10606120 | | Definition date: | 2016-12-02 | | Last modified: | 2020-06-17 | | Release date: | 2017-01-04 | | Identifier: | N-[2-({2-[(2-hydroxyethyl)amino]ethyl}amino)quinolin-5-yl]-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acetamide |
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 | | 7WF | | Name: | 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid | | Formula: | C10 H22 N2 O8 S2 | | SMILES: | O[CH](CN1CCN(CC1)CC(O)C[S](O)(=O)=O)C[S](O)(=O)=O | | InChi: | InChI=1S/C10H22N2O8S2/c13-9(7-21(15,16)17)5-11-1-2-12(4-3-11)6-10(14)8-22(18,19)20/h9-10,13-14H,1-8H2,(H,15,16,17)(H,18,19,20)/t9-,10?/m1/s1 | | Synonyms: | POPSO | | Definition date: | 2017-01-25 | | Last modified: | 2020-06-17 | | Release date: | 2017-04-12 | | Identifier: | 2-oxidanyl-3-[4-[(2~{R})-2-oxidanyl-3-sulfo-propyl]piperazin-1-yl]propane-1-sulfonic acid |
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 | | 7YP | | Name: | (2~{S})-~{N}-[[4-(aminomethyl)-2-(2-azanyl-2-oxidanylidene-ethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxy-ethanami
de | | Formula: | C19 H23 N3 O5 | | SMILES: | CO[CH](C(=O)NCc1ccc(CN)cc1OCC(N)=O)c2ccc(O)cc2 | | InChi: | InChI=1S/C19H23N3O5/c1-26-18(13-4-6-15(23)7-5-13)19(25)22-10-14-3-2-12(9-20)8-16(14)27-11-17(21)24/h2-8,18,23H,9-11,20H2,1H3,(H2,21,24)(H,22,25)/t18-/m0/s1 | | Synonyms: | N-[[4-(aminomethyl)-2-(2-amino-2-oxoethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxyacetamide | | Definition date: | 2016-12-13 | | Last modified: | 2020-06-17 | | Release date: | 2017-06-21 | | Identifier: | (2~{S})-~{N}-[[4-(aminomethyl)-2-(2-azanyl-2-oxidanylidene-ethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxy-ethanamide |
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 | | 3LU | | Name: | 1-({(2R)-4-carboxy-2-[(R)-carboxy{[(2R)-2-phenyl-2-sulfoacetyl]amino}methyl]-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyr
idinium | | Formula: | C21 H22 N3 O8 S2 | | SMILES: | O=S(=O)(O)C(c1ccccc1)C(=O)NC(C(=O)O)C2SCC(=C(N2)C(=O)O)C[n+]3ccccc3 | | InChi: | InChI=1S/C21H21N3O8S2/c25-18(17(34(30,31)32)13-7-3-1-4-8-13)22-16(21(28)29)19-23-15(20(26)27)14(12-33-19)11-24-9-5-2-6-10-24/h1-10,16-17,19,23H,11-12H2,(H3-,22,25,26,27,28,29,30,31,32)/p+1/t16-,17+,19+/m0/s1 | | Synonyms: | Cefsulodin, bound form | | Definition date: | 2014-09-19 | | Last modified: | 2020-06-17 | | Release date: | 2015-07-01 | | Identifier: | 1-({(2R)-4-carboxy-2-[(R)-carboxy{[(2R)-2-phenyl-2-sulfoacetyl]amino}methyl]-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium |
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 | | 3M0 | | Name: | 2-azanyl-3-methyl-benzoic acid | | Formula: | C8 H9 N O2 | | SMILES: | O=C(O)c1cccc(c1N)C | | InChi: | InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11) | | Synonyms: | 3-methylanthranilate | | Definition date: | 2014-02-06 | | Last modified: | 2020-06-17 | | Release date: | 2014-04-23 | | Identifier: | 2-amino-3-methylbenzoic acid |
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 | | 3MI | | Name: | 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid | | Formula: | C14 H7 Cl2 N O3 | | SMILES: | O=C(O)c1ccc2nc(oc2c1)c3cc(Cl)cc(Cl)c3 | | InChi: | InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19) | | Synonyms: | Tafamidis | | Definition date: | 2010-04-20 | | Last modified: | 2020-06-17 | | Identifier: | 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid |
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 | | 3MS | | Name: | N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7
-yl}methanesulfonamide | | Formula: | C20 H23 N5 O6 S2 | | SMILES: | O=S(=O)(Nc1ccc2N=C(NS(=O)(=O)c2c1)C4=C(O)c3cccn3N(C4=O)CCC(C)C)C | | InChi: | InChI=1S/C20H23N5O6S2/c1-12(2)8-10-25-20(27)17(18(26)15-5-4-9-24(15)25)19-21-14-7-6-13(22-32(3,28)29)11-16(14)33(30,31)23-19/h4-7,9,11-12,22,26H,8,10H2,1-3H3,(H,21,23) | | Synonyms: | N-{3-[4-Hydroxy-1-(3-methyl-butyl)-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro-1lambda6-benzo
[1,2,4]thiadiazin-7-yl}-methanesulfonamide | | Definition date: | 2008-04-01 | | Last modified: | 2020-06-17 | | Identifier: | N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide |
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 | | 3N6 | | Name: | N-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3
(2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide | | Formula: | C38 H47 Br2 N9 O5 | | SMILES: | O=C(N2CCN(c1ccncc1)CC2)C(NC(=O)C(NC(=O)N5CCC(N4C(=O)Nc3c(cccc3)C4)CC5)Cc6cc(Br)c(O)c(Br)c6)CCCCN | | InChi: | InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1 | | Synonyms: | Olcegepant | | Definition date: | 2010-06-07 | | Last modified: | 2020-06-17 | | Identifier: | N-{(2S)-6-amino-1-oxo-1-[4-(pyridin-4-yl)piperazin-1-yl]hexan-2-yl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide |
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 | | 3NV | | Name: | 4-[5-chloro-3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine | | Formula: | C19 H23 Cl N8 | | SMILES: | Clc4c(c1nc(ncc1)Nc3ncc(N2CCNCC2)cc3)c(nn4)C(C)C | | InChi: | InChI=1S/C19H23ClN8/c1-12(2)17-16(18(20)27-26-17)14-5-6-22-19(24-14)25-15-4-3-13(11-23-15)28-9-7-21-8-10-28/h3-6,11-12,21H,7-10H2,1-2H3,(H,26,27)(H,22,23,24,25) | | Synonyms: | 4-(5-chloro-3-isopropyl-1H-pyrazol-4-yl)-N-(5-(piperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine | | Definition date: | 2010-07-09 | | Last modified: | 2020-06-17 | | Identifier: | 4-[5-chloro-3-(propan-2-yl)-1H-pyrazol-4-yl]-N-[5-(piperazin-1-yl)pyridin-2-yl]pyrimidin-2-amine |
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 | | 3P7 | | Name: | (2R)-2-[(1R)-1-{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3
-oxazine-4-carboxylic acid | | Formula: | C18 H18 N2 O9 | | SMILES: | O=C(O)C(c1ccc(O)cc1)C(=O)NC(OC)(C=O)C2N=C(C(=C)CO2)C(=O)O | | InChi: | InChI=1S/C18H18N2O9/c1-9-7-29-17(19-13(9)16(26)27)18(8-21,28-2)20-14(23)12(15(24)25)10-3-5-11(22)6-4-10/h3-6,8,12,17,22H,1,7H2,2H3,(H,20,23)(H,24,25)(H,26,27)/t12-,17-,18+/m1/s1 | | Synonyms: | MOXALACTAM DERIVATIVE (open form) | | Definition date: | 2014-10-01 | | Last modified: | 2020-06-17 | | Release date: | 2014-10-15 | | Identifier: | (2R)-2-[(1R)-1-{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid |
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 | | 3P8 | | Name: | methylammonium ion | | Formula: | C H6 N | | SMILES: | [NH3+]C | | InChi: | InChI=1S/CH5N/c1-2/h2H2,1H3/p+1 | | Synonyms: | methanaminium | | Definition date: | 2014-10-02 | | Last modified: | 2020-06-17 | | Release date: | 2015-07-01 | | Identifier: | methanaminium |
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 | | 3P9 | | Name: | (2S)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol | | Formula: | C9 H20 O4 | | SMILES: | O(C(CO)C)CC(OCC(O)C)C | | InChi: | InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3/t7-,8+,9+/m1/s1 | | Synonyms: | Polypropyleneglycol | | Definition date: | 2014-10-01 | | Last modified: | 2020-06-17 | | Release date: | 2015-07-07 | | Identifier: | (2S)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol |
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 | | 3PD | | Name: | 2-AMINO-9-(2-DEOXY-3-O-PHOSPHONOPENTOFURANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE | | Formula: | C10 H14 N5 O7 P | | SMILES: | O=C1c2ncn(c2N=C(N)N1)C3OC(C(OP(=O)(O)O)C3)CO | | InChi: | InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(5(2-16)21-6)22-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 | | Synonyms: | 2'-DEOXYGUANOSINE-3'-MONOPHOSPHATE | | Definition date: | 2006-04-14 | | Last modified: | 2020-06-17 | | Identifier: | 2'-deoxy-3'-guanylic acid |
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 | | 3PP | | Name: | 3-PHOSPHONOPROPANOIC ACID | | Formula: | C3 H7 O5 P | | SMILES: | O=C(O)CCP(=O)(O)O | | InChi: | InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8) | | Synonyms: | 2-CARBOXYETHYLPHOSPHONIC ACID | | Definition date: | 2000-12-14 | | Last modified: | 2020-06-17 | | Identifier: | 3-phosphonopropanoic acid |
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 | | 3QB | | Name: | LINCOMYCIN | | Formula: | C18 H34 N2 O6 S | | SMILES: | O=C(NC(C1OC(SC)C(O)C(O)C1O)C(O)C)C2N(C)CC(CCC)C2 | | InChi: | InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 | | Synonyms: | methyl (5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-beta-L-arabinopyranoside | | Definition date: | 2014-10-07 | | Last modified: | 2020-06-17 | | Release date: | 2014-11-05 | | Identifier: | methyl (5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-beta-L-arabinopyranoside |
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 | | 3RD | | Name: | 4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid | | Formula: | C15 H14 N3 O8 P | | SMILES: | O=C(O)c2ccc(/N=N/c1nc(c(O)c(c1COP(=O)(O)O)C=O)C)cc2 | | InChi: | InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)/b18-17+ | | Synonyms: | FOBISIN101 | | Definition date: | 2011-05-21 | | Last modified: | 2020-06-17 | | Identifier: | 4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid |
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 | | 3S5 | | Name: | Taurocyamine | | Formula: | C3 H9 N3 O3 S | | SMILES: | O=S(=O)(O)CCNC(=[N@H])N | | InChi: | InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9) | | Synonyms: | 2-carbamimidamidoethanesulfonic acid | | Definition date: | 2014-10-16 | | Last modified: | 2020-06-17 | | Release date: | 2015-04-15 | | Identifier: | 2-carbamimidamidoethanesulfonic acid |
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 | | 3TC | | Name: | 4-AMINO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL]PYRIMIDIN-2(1H)-ONE | | Formula: | C8 H11 N3 O3 S | | SMILES: | O=C1N=C(N)C=CN1C2OC(SC2)CO | | InChi: | InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 | | Synonyms: | (-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE | | Definition date: | 2006-10-26 | | Last modified: | 2020-06-17 | | Identifier: | 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one |
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 | | 3WL | | Name: | 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one | | Formula: | C15 H10 O5 | | SMILES: | O=C1c3c(O)c(O)c(O)cc3OC(=C1)c2ccccc2 | | InChi: | InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H | | Synonyms: | Baicalein | | Definition date: | 2014-11-27 | | Last modified: | 2020-06-17 | | Release date: | 2015-09-16 | | Identifier: | 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one |
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 | | 3X9 | | Name: | 3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine | | Formula: | C12 H22 N2 O3 S2 | | SMILES: | O=C(O)C(N)CSSCC1=CC(N(O)C1(C)C)(C)C | | InChi: | InChI=1S/C12H22N2O3S2/c1-11(2)5-8(12(3,4)14(11)17)6-18-19-7-9(13)10(15)16/h5,9,17H,6-7,13H2,1-4H3,(H,15,16)/t9-/m0/s1 | | Synonyms: | CYS with MTSL | | Definition date: | 2014-12-04 | | Last modified: | 2020-06-17 | | Release date: | 2015-03-25 | | Identifier: | 3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine |
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 | | 3XH | | Name: | 3-Hydroxyhippuric acid | | Formula: | C9 H9 N O4 | | SMILES: | O=C(c1cc(O)ccc1)NCC(=O)O | | InChi: | InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) | | Synonyms: | N-[(3-hydroxyphenyl)carbonyl]glycine | | Definition date: | 2008-08-26 | | Last modified: | 2020-06-17 | | Identifier: | N-[(3-hydroxyphenyl)carbonyl]glycine |
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