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1B0
1B0
Name:N-METHYL-NALPHA-[(2-METHYL-1H-INDOL-3-YL)ACETYL]-N-PHENYL-L-PHENYLALANINAMIDE
Formula:C27 H27 N3 O2
SMILES:O=C(N(c1ccccc1)C)C(NC(=O)Cc3c2ccccc2nc3C)Cc4ccccc4
InChi:InChI=1S/C27H27N3O2/c1-19-23(22-15-9-10-16-24(22)28-19)18-26(31)29-25(17-20-11-5-3-6-12-20)27(32)30(2)21-13-7-4-8-14-21/h3-16,25,28H,17-18H2,1-2H3,(H,29,31)/t25-/m0/s1
Definition date:2010-04-30
Last modified:2011-06-04
Identifier:N-methyl-Nalpha-[(2-methyl-1H-indol-3-yl)acetyl]-N-phenyl-L-phenylalaninamide
1BA
1BA
Name:4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE
Formula:C17 H20 N2 O2
SMILES:O=C(c1ccc(O)cc1)NNCc2ccc(cc2)C(C)C
InChi:InChI=1S/C17H20N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-10,12,18,20H,11H2,1-2H3,(H,19,21)
Definition date:2006-04-21
Last modified:2011-06-04
Identifier:4-hydroxy-N'-[4-(1-methylethyl)benzyl]benzohydrazide
1BH
1BH
Name:N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL
Formula:C26 H33 N3 O5
SMILES:O=C(NC(Cc1ccccc1)C(O)C)C3N(C(=O)C(NC(=O)OCc2ccccc2)C)CCC3
InChi:InChI=1S/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/t18-,19+,22-,23-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:N-[(benzyloxy)carbonyl]-L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-prolinamide
AA6
AA6
Name:3-[4,5-DIHYDROXY-2-2-(2-HYDROXYETHYLAMINO)-PHENYL]-2-METHYLAMINO-PROPIONIC ACID
Formula:C11 H16 N2 O5
SMILES:O=C(O)C(NC)Cc1c(cc(O)c(O)c1)NCO
InChi:InChI=1S/C11H16N2O5/c1-12-8(11(17)18)2-6-3-9(15)10(16)4-7(6)13-5-14/h3-4,8,12-16H,2,5H2,1H3,(H,17,18)/t8-/m0/s1
Definition date:1999-08-09
Last modified:2011-06-04
Identifier:3-hydroxy-6-[(hydroxymethyl)amino]-N-methyl-L-tyrosine
1BP
1BP
Name:1-BROMOPROPANE-2-OL
Formula:C3 H7 Br O
SMILES:BrCC(O)C
InChi:InChI=1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m1/s1
Definition date:2003-08-08
Last modified:2011-06-04
Identifier:(2R)-1-bromopropan-2-ol
AA9
AA9
Name:N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE
Formula:C35 H47 N5 O5 S
SMILES:O=C(NC1CCCCC1)C(NCC(O)C(NC(=O)c3cc(NCC)cc(N(c2ccccc2)S(=O)(=O)C)c3)Cc4ccccc4)C
InChi:InChI=1S/C35H47N5O5S/c1-4-36-29-21-27(22-31(23-29)40(46(3,44)45)30-18-12-7-13-19-30)35(43)39-32(20-26-14-8-5-9-15-26)33(41)24-37-25(2)34(42)38-28-16-10-6-11-17-28/h5,7-9,12-15,18-19,21-23,25,28,32-33,36-37,41H,4,6,10-11,16-17,20,24H2,1-3H3,(H,38,42)(H,39,43)/t25-,32-,33+/m0/s1
Definition date:2010-05-24
Last modified:2011-06-04
Identifier:N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-[(methylsulfonyl)(phenyl)amino]benzamide
1C2
1C2
Name:3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
Formula:C16 H23 N3 O6 S
SMILES:O=S(=O)(O)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C(C(=O)NC)C2
InChi:InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m0/s1
Definition date:2005-12-02
Last modified:2011-06-04
Identifier:[(3S)-2-(tert-butoxycarbonyl)-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid
1C5
1C5
Name:[[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GLUTAMYL-3[CYCLOHEXYLMETHYL]ALANINYL]-AMINE
Formula:C26 H39 N4 O10 P
SMILES:O=P(O)(O)Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC(C(=O)NC(C(=O)N)CCC2CCCCC2)CCC(=O)O
InChi:InChI=1S/C26H39N4O10P/c1-16(31)28-22(15-18-7-10-19(11-8-18)40-41(37,38)39)26(36)30-21(13-14-23(32)33)25(35)29-20(24(27)34)12-9-17-5-3-2-4-6-17/h7-8,10-11,17,20-22H,2-6,9,12-15H2,1H3,(H2,27,34)(H,28,31)(H,29,35)(H,30,36)(H,32,33)(H2,37,38,39)/t20-,21+,22+/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:N-acetyl-O-phosphono-L-tyrosyl-N-[(1R)-1-carbamoyl-3-cyclohexylpropyl]-L-alpha-glutamine
AAU
AAU
Name:(5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYBENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN-3-ONE
Formula:C36 H39 N3 O8
SMILES:O=C(N1N(C(=O)N(C(C(O)C1)Cc2ccccc2)Cc3ccc(O)c(OC)c3)Cc4ccc(O)c(OC)c4)CCc5ccc(O)cc5
InChi:InChI=1S/C36H39N3O8/c1-46-33-19-26(10-15-30(33)41)21-37-29(18-25-6-4-3-5-7-25)32(43)23-38(35(44)17-12-24-8-13-28(40)14-9-24)39(36(37)45)22-27-11-16-31(42)34(20-27)47-2/h3-11,13-16,19-20,29,32,40-43H,12,17-18,21-23H2,1-2H3/t29-,32-/m1/s1
Definition date:2005-07-01
Last modified:2011-06-04
Identifier:(5R,6R)-5-benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1-[3-(4-hydroxyphenyl)propanoyl]-1,2,4-triazepan-3-one
ABJ
ABJ
Name:3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL
Formula:C14 H15 N5 O
SMILES:n1c(c2c(nc1)n(nc2c3cccc(O)c3)C(C)C)N
InChi:InChI=1S/C14H15N5O/c1-8(2)19-14-11(13(15)16-7-17-14)12(18-19)9-4-3-5-10(20)6-9/h3-8,20H,1-2H3,(H2,15,16,17)
Definition date:2008-09-25
Last modified:2011-06-04
Identifier:3-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol
ABY
ABY
Name:N-(4-AMINOBUTANOYL)-S-(4-METHOXYBENZYL)-L-CYSTEINYLGLYCINE
Formula:C17 H25 N3 O5 S
SMILES:O=C(O)CNC(=O)C(NC(=O)CCCN)CSCc1ccc(OC)cc1
InChi:InChI=1S/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1
Definition date:2003-06-09
Last modified:2011-06-04
Identifier:N-(4-aminobutanoyl)-S-(4-methoxybenzyl)-L-cysteinylglycine
1DM
1DM
Name:N-(2-MORPHOLIN-4-YL-1-MORPHOLIN-4-YLMETHYL-ETHYL)-3-NITRO-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE
Formula:C24 H36 N4 O11
SMILES:[O-][N+](=O)c4cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NC(CN2CCOCC2)CN3CCOCC3)c4
InChi:InChI=1S/C24H36N4O11/c29-14-19-20(30)21(31)22(32)24(39-19)38-18-10-15(9-17(11-18)28(34)35)23(33)25-16(12-26-1-5-36-6-2-26)13-27-3-7-37-8-4-27/h9-11,16,19-22,24,29-32H,1-8,12-14H2,(H,25,33)/t19-,20+,21+,22-,24+/m1/s1
Definition date:2003-07-17
Last modified:2011-06-04
Identifier:3-(alpha-D-galactopyranosyloxy)-N-[2-morpholin-4-yl-1-(morpholin-4-ylmethyl)ethyl]-5-nitrobenzamide
ACC
ACC
Name:N-[N-[2-AMINO-6-OXO-HEXANOIC ACID-6-YL]CYSTEINYL]-S-METHYLCYSTEINE
Formula:C13 H24 N3 O6 S2
SMILES:O=C(O)C(NC(=O)C(NC(=O)CCCC(C(=O)O)[NH3+])CS)CSC
InChi:InChI=1S/C13H23N3O6S2/c1-24-6-9(13(21)22)16-11(18)8(5-23)15-10(17)4-2-3-7(14)12(19)20/h7-9,23H,2-6,14H2,1H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p+1/t7-,8-,9+/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:N-[(5S)-5-ammonio-5-carboxypentanoyl]-L-cysteinyl-S-methyl-D-cysteine
ACN
ACN
Name:ACETONE
Formula:C3 H6 O
SMILES:O=C(C)C
InChi:InChI=1S/C3H6O/c1-3(2)4/h1-2H3
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:propan-2-one
ACO
ACO
Name:ACETYL COENZYME *A
Formula:C23 H38 N7 O17 P3 S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
InChi:InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:S-{(9R,13S,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} ethanethioate (non-preferred name)
ACV
ACV
Name:L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE
Formula:C14 H25 N3 O6 S
SMILES:O=C(NC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)CS
InChi:InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine
ACW
ACW
Name:D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-B-METHYL-D-CYCLOPROPYLGLYCINE
Formula:C15 H25 N3 O6 S
SMILES:O=C(NC(C(=O)O)C1(C)CC1)C(NC(=O)CCCC(C(=O)O)N)CS
InChi:InChI=1S/C15H25N3O6S/c1-15(5-6-15)11(14(23)24)18-12(20)9(7-25)17-10(19)4-2-3-8(16)13(21)22/h8-9,11,25H,2-7,16H2,1H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t8-,9-,11-/m0/s1
Definition date:2006-06-13
Last modified:2011-06-04
Identifier:N~6~-[(1R)-2-{[(R)-carboxy(1-methylcyclopropyl)methyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine
1EM
1EM
Name:(1S)-2-HYDROXY-1-[(NONANOYLOXY)METHYL]ETHYL MYRISTATE
Formula:C26 H50 O5
SMILES:O=C(OC(COC(=O)CCCCCCCC)CO)CCCCCCCCCCCCC
InChi:InChI=1S/C26H50O5/c1-3-5-7-9-11-12-13-14-15-17-19-21-26(29)31-24(22-27)23-30-25(28)20-18-16-10-8-6-4-2/h24,27H,3-23H2,1-2H3/t24-/m0/s1
Definition date:2006-10-03
Last modified:2011-06-04
Identifier:(1S)-2-hydroxy-1-[(nonanoyloxy)methyl]ethyl tetradecanoate
AEP
AEP
Name:3-[(1-AMINO-2-CARBOXY-ETHYL)-HYDROXY-PHOSPHINOYL]-2-METHYL-PROPIONIC ACID
Formula:C7 H14 N O6 P
SMILES:O=P(O)(CC(C(=O)O)C)C(N)CC(=O)O
InChi:InChI=1S/C7H14NO6P/c1-4(7(11)12)3-15(13,14)5(8)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-,5-/m1/s1
Definition date:2002-04-23
Last modified:2011-06-04
Identifier:(2S)-3-{[(1R)-1-amino-2-carboxyethyl](hydroxy)phosphoryl}-2-methylpropanoic acid
AF4
AF4
Name:2,4-BIS{[4-(N-ISOPORPYL)DIAMINOMETHYL]PHENYL}FURAN
Formula:C24 H32 N4 O
SMILES:o2c(cc(c1ccc(cc1)C(N)NC(C)C)c2)c3ccc(cc3)C(N)NC(C)C
InChi:InChI=1S/C24H32N4O/c1-15(2)27-23(25)19-9-5-17(6-10-19)21-13-22(29-14-21)18-7-11-20(12-8-18)24(26)28-16(3)4/h5-16,23-24,27-28H,25-26H2,1-4H3/t23-,24?/m0/s1
Definition date:2006-05-09
Last modified:2011-06-04
Identifier:(S,S)-(furan-2,4-diyldibenzene-4,1-diyl)bis[N-(1-methylethyl)methanediamine]
AFN
AFN
Name:8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1
Formula:C17 H14 O7
SMILES:O=C5C=4C(=O)Oc3c1c(OC2OCC(O)C12)cc(OC)c3C=4CC5
InChi:InChI=1S/C17H14O7/c1-21-9-4-10-14(13-8(19)5-22-17(13)23-10)15-12(9)6-2-3-7(18)11(6)16(20)24-15/h4,8,13,17,19H,2-3,5H2,1H3/t8-,13-,17+/m0/s1
Definition date:2003-01-03
Last modified:2011-06-04
Identifier:(6aR,9R,9aR)-9-hydroxy-4-methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione
AG6
AG6
Name:N-[(benzyloxy)carbonyl]-L-alpha-glutamyl-N-[(1S)-4-oxo-4-phenyl-1-propylbut-2-en-1-yl]-L-phenylalaninamide
Formula:C35 H39 N3 O7
SMILES:CCC[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CCC(O)=O)NC(=O)OCc2ccccc2)C=CC(=O)c3ccccc3
InChi:InChI=1S/C35H39N3O7/c1-2-12-28(19-21-31(39)27-17-10-5-11-18-27)36-34(43)30(23-25-13-6-3-7-14-25)37-33(42)29(20-22-32(40)41)38-35(44)45-24-26-15-8-4-9-16-26/h3-11,13-19,21,28-30H,2,12,20,22-24H2,1H3,(H,36,43)(H,37,42)(H,38,44)(H,40,41)/t28-,29-,30-/m0/s1
Definition date:2009-02-23
Last modified:2011-06-04
Identifier:(4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(4S)-1-oxo-1-phenyl-hept-2-en-4-yl]amino]-3-phenyl-propan-2-yl]amino]-4-(phenylmethoxycarbonylamino)pentanoic acid
AGF
AGF
Name:O-(((1R)-((N-(PHENYL-METHOXY-CARBONYL)-ALANYL)-AMINO)METHYL)HYDROXYPHOSPHINYL)3-L-PHENYLLACTATE
Formula:C21 H25 N2 O8 P
SMILES:O=C(O)C(OP(=O)(O)CNC(=O)C(NC(=O)OCc1ccccc1)C)Cc2ccccc2
InChi:InChI=1S/C21H25N2O8P/c1-15(23-21(27)30-13-17-10-6-3-7-11-17)19(24)22-14-32(28,29)31-18(20(25)26)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)/t15-,18-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(2S)-2-{[(R)-[({N-[(benzyloxy)carbonyl]-L-alanyl}amino)methyl](hydroxy)phosphoryl]oxy}-3-phenylpropanoic acid
91U
91U
Name:N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide
Formula:C23 H32 Cl N3 O3
SMILES:O=C(NCc1cccc(Cl)c1)C3N(C(=O)C(NC(=O)C)CC2CCCCC2)CCC3
InChi:InChI=1S/C23H32ClN3O3/c1-16(28)26-20(14-17-7-3-2-4-8-17)23(30)27-12-6-11-21(27)22(29)25-15-18-9-5-10-19(24)13-18/h5,9-10,13,17,20-21H,2-4,6-8,11-12,14-15H2,1H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1
Definition date:2008-11-06
Last modified:2011-06-04
Identifier:N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide
983
983
Name:(5S,9R,10R,12S)-12-[3-(AMINOMETHYL)PHENYL]-5-BENZYL-10-HYDROXY-9-ISOPROPYL-3-OXO-1-PHENYL-2-OXA-7-THIA-4,8-DIAZA-10-PHOSPHATRIDECAN-13-OIC ACID 7,7,10-TRIOXIDE
Formula:C31 H40 N3 O8 P S
SMILES:O=C(O)C(c1cccc(c1)CN)CP(=O)(O)C(NS(=O)(=O)CC(NC(=O)OCc2ccccc2)Cc3ccccc3)C(C)C
InChi:InChI=1S/C31H40N3O8PS/c1-22(2)29(43(38,39)20-28(30(35)36)26-15-9-14-25(16-26)18-32)34-44(40,41)21-27(17-23-10-5-3-6-11-23)33-31(37)42-19-24-12-7-4-8-13-24/h3-16,22,27-29,34H,17-21,32H2,1-2H3,(H,33,37)(H,35,36)(H,38,39)/t27-,28-,29+/m0/s1
Definition date:2007-04-26
Last modified:2011-06-04
Identifier:(5S,9R,10R,12S)-12-[3-(aminomethyl)phenyl]-5-benzyl-10-hydroxy-9-(1-methylethyl)-3-oxo-1-phenyl-2-oxa-7-thia-4,8-diaza-10-phosphatridecan-13-oic acid 7,7,10-trioxide

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