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3KE
3KE
Name:4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid
Formula:C24 H21 N5 O4
SMILES:O=C(O)c1ccc(cc1)CNC(=O)c4cccc(c2nn(nn2)Cc3ccc(OC)cc3)c4
InChi:InChI=1S/C24H21N5O4/c1-33-21-11-7-17(8-12-21)15-29-27-22(26-28-29)19-3-2-4-20(13-19)23(30)25-14-16-5-9-18(10-6-16)24(31)32/h2-13H,14-15H2,1H3,(H,25,30)(H,31,32)
Synonyms:4-((3-(2-(4-methoxybenzyl)-2H-tetrazol-5-yl)benzamido)methyl)benzoic acid
Definition date:2009-10-29
Last modified:2020-06-17
Identifier:4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid
JD7
JD7
Name:4-[(5S)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile
Formula:C14 H13 N3
SMILES:C1Cc3n(C(C1)c2ccc(cc2)C#N)cnc3
InChi:InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m0/s1
Synonyms:fadrozole
Definition date:2018-08-30
Last modified:2020-06-17
Release date:2018-11-21
Identifier:4-[(5S)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile
JDJ
JDJ
Name:23-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol
Formula:C30 H54 O9
SMILES:CC(CC(C)(c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCO)C)(C)C
InChi:InChI=1S/C30H54O9/c1-29(2,3)26-30(4,5)27-6-8-28(9-7-27)39-25-24-38-23-22-37-21-20-36-19-18-35-17-16-34-15-14-33-13-12-32-11-10-31/h6-9,31H,10-26H2,1-5H3
Synonyms:Anapoe-X-114
Definition date:2018-09-04
Last modified:2020-06-17
Release date:2019-07-10
Identifier:23-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol
JDR
JDR
Name:4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)benzenesulfonamide
Formula:C13 H13 Cl N4 O3 S2
SMILES:O=S(=O)(N)c1ccc(cc1)CNc2nc(SC)nc(Cl)c2C=O
InChi:InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18)
Synonyms:4-{[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amino]methyl}benzenesulfonamide
Definition date:2010-03-29
Last modified:2020-06-17
Identifier:4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)benzenesulfonamide
3LR
3LR
Name:3,6-dideoxy-L-arabino-hexonic acid
Formula:C6 H12 O5
SMILES:O=C(O)C(O)CC(O)C(O)C
InChi:InChI=1S/C6H12O5/c1-3(7)4(8)2-5(9)6(10)11/h3-5,7-9H,2H2,1H3,(H,10,11)/t3-,4+,5+/m0/s1
Synonyms:3-deoxy-L-rhamnonic acid
Definition date:2008-05-01
Last modified:2020-06-17
Identifier:3,6-dideoxy-L-arabino-hexonic acid
3M0
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
JEF
JEF
Name:O-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENE GLYCOL 500)
Formula:C30 H63 N O10
SMILES:O(C(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COCC(N)C)CC(OCCOC)C
InChi:InChI=1S/C30H63NO10/c1-22(31)13-33-14-23(2)35-16-25(4)37-18-27(6)39-20-29(8)41-21-30(9)40-19-28(7)38-17-26(5)36-15-24(3)34-12-11-32-10/h22-30H,11-21,31H2,1-10H3/t22?,23-,24?,25-,26?,27+,28-,29+,30?/m1/s1
Synonyms:JEFFAMINE
Definition date:2003-02-27
Last modified:2020-06-17
Identifier:(9S,12R,15R,18S,21S,24R,27R)-6,9,12,15,18,21,24,27-octamethyl-2,5,8,11,14,17,20,23,26,29-decaoxadotriacontan-31-amine
3MI
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
3MO
3MO
Name:3-METHYL-1,3-OXAZOLIDIN-2-ONE
Formula:C4 H7 N O2
SMILES:O=C1OCCN1C
InChi:InChI=1S/C4H7NO2/c1-5-2-3-7-4(5)6/h2-3H2,1H3
Synonyms:3-METHYL-2-OXAZOLIDINONE
Definition date:2006-07-21
Last modified:2020-06-17
Identifier:3-methyl-1,3-oxazolidin-2-one
JEY
JEY
Name:N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide
Formula:C19 H20 N2 O2
SMILES:C(c3c1cc(OC)ccc1nc3c2ccccc2)CNC(=O)C
InChi:InChI=1S/C19H20N2O2/c1-13(22)20-11-10-16-17-12-15(23-2)8-9-18(17)21-19(16)14-6-4-3-5-7-14/h3-9,12,21H,10-11H2,1-2H3,(H,20,22)
Synonyms:2-phenylmelatonin
Definition date:2018-09-06
Last modified:2020-06-17
Release date:2019-04-24
Identifier:N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide
3MS
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
3N6
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
JFN
JFN
Name:(2R)-1-methoxypropan-2-amine
Formula:C4 H11 N O
SMILES:COCC(C)N
InChi:InChI=1S/C4H11NO/c1-4(5)3-6-2/h4H,3,5H2,1-2H3/t4-/m1/s1
Synonyms:jeffamine
Definition date:2018-08-17
Last modified:2020-06-17
Release date:2018-10-17
Identifier:(2R)-1-methoxypropan-2-amine
3NU
3NU
Name:4-[3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine
Formula:C16 H24 N6
SMILES:n2c(c1cnnc1C(C)C)ccnc2NC3CCN(C)CC3
InChi:InChI=1S/C16H24N6/c1-11(2)15-13(10-18-21-15)14-4-7-17-16(20-14)19-12-5-8-22(3)9-6-12/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,18,21)(H,17,19,20)
Synonyms:4-(3-isopropyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine
Definition date:2010-07-09
Last modified:2020-06-17
Identifier:N-(1-methylpiperidin-4-yl)-4-[3-(propan-2-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine
3NV
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
3OG
3OG
Name:(1S)-1-[(2R)-6-oxotetrahydro-2H-pyran-2-yl]undecyl acetate
Formula:C18 H32 O4
SMILES:O=C1OC(C(OC(=O)C)CCCCCCCCCC)CCC1
InChi:InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-12-16(21-15(2)19)17-13-11-14-18(20)22-17/h16-17H,3-14H2,1-2H3/t16-,17+/m0/s1
Synonyms:(5R,6S)-6-acetoy-5-hexadecanolide
Definition date:2010-08-24
Last modified:2020-06-17
Identifier:(1S)-1-[(2R)-6-oxotetrahydro-2H-pyran-2-yl]undecyl acetate
JH2
JH2
Name:methyl (2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
Formula:C17 H28 O3
SMILES:O=C(OC)C=C(/C)CCC=C(/C)CCC1OC1(CC)C
InChi:InChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1
Synonyms:JH II, Juvenile hormone II
Definition date:2010-10-26
Last modified:2020-06-17
Identifier:methyl (2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
3P8
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
3P9
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
3PD
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
3PH
3PH
Name:1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE
Formula:C39 H77 O8 P
SMILES:O=P(O)(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)O
InChi:InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/t37-/m1/s1
Synonyms:PHOSPHATIDIC ACID
Definition date:2003-07-09
Last modified:2020-06-17
Identifier:(2R)-3-(phosphonooxy)propane-1,2-diyl dioctadecanoate
3PP
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
UU3
UU3
Name:(5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]oxolane-2,3,4-trione
Formula:C6 H6 O6
SMILES:O=C1C(=O)OC(C1=O)C(O)CO
InChi:InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1
Synonyms:Dehydroascorbic Acid
Definition date:2014-10-15
Last modified:2020-06-17
Release date:2017-03-22
Identifier:(5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione (non-preferred name)
3QB
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
3S5
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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