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PPX
PPX
Name:[PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE
Formula:C21 H27 N5 O2
SMILES:O=C(NCCNc1ccncc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/t18-,19+/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:D-phenylalanyl-N-[2-(pyridin-4-ylamino)ethyl]-L-prolinamide
PB9
PB9
Name:methyl 4-{[{(3S)-6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}(pyridin-2-ylsulfonyl)amino]methyl}piperidine-1-carboxylate
Formula:C28 H33 N7 O4 S
SMILES:O=C(OC)N1CCC(CC1)CN(C3Cc2c(ccc(C#N)c2)N(C3)Cc4cncn4C)S(=O)(=O)c5ncccc5
InChi:InChI=1S/C28H33N7O4S/c1-32-20-30-16-25(32)19-34-18-24(14-23-13-22(15-29)6-7-26(23)34)35(40(37,38)27-5-3-4-10-31-27)17-21-8-11-33(12-9-21)28(36)39-2/h3-7,10,13,16,20-21,24H,8-9,11-12,14,17-19H2,1-2H3/t24-/m0/s1
Definition date:2007-10-30
Last modified:2011-06-04
Identifier:methyl 4-{[{(3S)-6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}(pyridin-2-ylsulfonyl)amino]methyl}piperidine-1-carboxylate
PPY
PPY
Name:3-PHENYLPYRUVIC ACID
Formula:C9 H8 O3
SMILES:O=C(C(=O)O)Cc1ccccc1
InChi:InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:2-oxo-3-phenylpropanoic acid
PBA
PBA
Name:PHENYLETHANE BORONIC ACID
Formula:C8 H11 B O2
SMILES:OB(O)CCc1ccccc1
InChi:InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(2-phenylethyl)boronic acid
ZAB
ZAB
Name:(3-{(Z)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC ACID
Formula:C15 H15 N3 O2
SMILES:O=C(O)Cc2cccc(N=N/c1cccc(c1)CN)c2
InChi:InChI=1S/C15H15N3O2/c16-10-12-4-2-6-14(8-12)18-17-13-5-1-3-11(7-13)9-15(19)20/h1-8H,9-10,16H2,(H,19,20)/b18-17-
Definition date:2006-06-01
Last modified:2011-06-04
Identifier:(3-{(Z)-[3-(aminomethyl)phenyl]diazenyl}phenyl)acetic acid
PPZ
PPZ
Name:2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-ETHANOL
Formula:C11 H11 N5 O
SMILES:OCCNc3ncnc2c3nc1ccccn12
InChi:InChI=1S/C11H11N5O/c17-6-4-12-10-9-11(14-7-13-10)16-5-2-1-3-8(16)15-9/h1-3,5,7,17H,4,6H2,(H,12,13,14)
Definition date:2001-03-06
Last modified:2011-06-04
Identifier:2-(pyrido[1,2-e]purin-4-ylamino)ethanol
PBB
PBB
Name:S-(4-BROMOBENZYL)CYSTEINE
Formula:C10 H12 Br N O2 S
SMILES:Brc1ccc(cc1)CSCC(C(=O)O)N
InChi:InChI=1S/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:S-(4-bromobenzyl)-L-cysteine
XAE
XAE
Name:3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-3H-IMIDAZO[4,5-G]QUINAZOLIN-8-AMINE
Formula:C14 H16 N5 O6 P
SMILES:O=P(O)(O)OCC4OC(n3cnc2cc1c(ncnc1cc23)N)CC4O
InChi:InChI=1S/C14H16N5O6P/c15-14-7-1-9-10(2-8(7)16-5-17-14)19(6-18-9)13-3-11(20)12(25-13)4-24-26(21,22)23/h1-2,5-6,11-13,20H,3-4H2,(H2,15,16,17)(H2,21,22,23)/t11-,12+,13+/m0/s1
Definition date:2006-09-26
Last modified:2011-06-04
Identifier:3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3H-imidazo[4,5-g]quinazolin-8-amine
WTI
WTI
Name:4-[2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)PYRIDIN-3-YL]BENZAMIDE
Formula:C18 H15 N3 O3 S
SMILES:O=C(N)c1ccc(cc1)c4cc(c2scc3OCCOc23)cnc4N
InChi:InChI=1S/C18H15N3O3S/c19-17-13(10-1-3-11(4-2-10)18(20)22)7-12(8-21-17)16-15-14(9-25-16)23-5-6-24-15/h1-4,7-9H,5-6H2,(H2,19,21)(H2,20,22)
Definition date:2009-09-16
Last modified:2011-06-04
Identifier:4-[2-amino-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridin-3-yl]benzamide
TSF
TSF
Name:3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 1,1 DIFLUOROPENTANE-1-PHOSPHATE
Formula:C15 H23 F2 N4 O10 P
SMILES:FC(F)(P(=O)(O)O)CCCCN2C=1C(=O)NC(=O)NC=1N(C2=O)CC(O)C(O)C(O)CO
InChi:InChI=1S/C15H23F2N4O10P/c16-15(17,32(29,30)31)3-1-2-4-20-9-11(18-13(27)19-12(9)26)21(14(20)28)5-7(23)10(25)8(24)6-22/h7-8,10,22-25H,1-6H2,(H2,29,30,31)(H2,18,19,26,27)/t7-,8-,10+/m1/s1
Definition date:2005-12-09
Last modified:2011-06-04
Identifier:1-deoxy-1-[7-(5,5-difluoro-5-phosphonopentyl)-2,6,8-trioxo-1,2,3,6,7,8-hexahydro-9H-purin-9-yl]-D-arabinitol
PBC
PBC
Name:PHENYL BORONIC ACID
Formula:C6 H7 B O2
SMILES:OB(O)c1ccccc1
InChi:InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H
Definition date:2001-08-29
Last modified:2011-06-04
Identifier:phenylboronic acid
TSH
TSH
Name:2-(1H-INDOL-3-YL)ETHANIMINE
Formula:C10 H10 N2
SMILES:[N@H]=CCc2c1ccccc1nc2
InChi:InChI=1S/C10H10N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,6-7,11-12H,5H2/b11-6-
Definition date:2005-08-09
Last modified:2011-06-04
Identifier:(1Z)-2-(1H-indol-3-yl)ethanimine
TDX
TDX
Name:THYMIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE
Formula:C15 H24 N2 O15 P2
SMILES:O=P(OC1OCC(O)C(O)C1O)(O)OP(=O)(O)OCC3OC(N2C=C(C(=O)NC2=O)C)CC3O
InChi:InChI=1S/C15H24N2O15P2/c1-6-3-17(15(23)16-13(6)22)10-2-7(18)9(30-10)5-29-33(24,25)32-34(26,27)31-14-12(21)11(20)8(19)4-28-14/h3,7-12,14,18-21H,2,4-5H2,1H3,(H,24,25)(H,26,27)(H,16,22,23)/t7-,8+,9+,10+,11-,12+,14+/m0/s1
Definition date:2001-11-23
Last modified:2011-06-04
Identifier:[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl (2R,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
PQ1
PQ1
Name:PHOSPHORIC ACID MONO-[5-(2-AMINO-5-AMINOMETHYL-4-OXO-3,5-DIHYDRO-4H-PYRIDO[2,3-D]PYRIMIDIN-8-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER
Formula:C12 H18 N5 O8 P
SMILES:O=C1c2c(N=C(N)N1)n(cc2CN)C3OC(C(O)C3O)COP(=O)(O)O
InChi:InChI=1S/C12H18N5O8P/c13-1-4-2-17(9-6(4)10(20)16-12(14)15-9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h2,5,7-8,11,18-19H,1,3,13H2,(H2,21,22,23)(H3,14,15,16,20)/t5-,7-,8-,11-/m1/s1
Definition date:2003-08-05
Last modified:2011-06-04
Identifier:2-amino-5-(aminomethyl)-7-(5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
SYY
SYY
Name:methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
Formula:C12 H11 N O3 S2
SMILES:O=C(Nc1c(scc1)C(=O)OC)Cc2sccc2
InChi:InChI=1S/C12H11NO3S2/c1-16-12(15)11-9(4-6-18-11)13-10(14)7-8-3-2-5-17-8/h2-6H,7H2,1H3,(H,13,14)
Definition date:2010-09-23
Last modified:2011-06-04
Identifier:methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
OHH
OHH
Name:2-[3-({METHYL[1-(2-NAPHTHOYL)PIPERIDIN-4-YL]AMINO}CARBONYL)-2-NAPHTHYL]-1-(1-NAPHTHYL)-2-OXOETHYLPHOSPHONIC ACID
Formula:C40 H35 N2 O6 P
SMILES:O=C(c2cc1ccccc1cc2)N7CCC(N(C(=O)c6cc3ccccc3cc6C(=O)C(c5c4ccccc4ccc5)P(=O)(O)O)C)CC7
InChi:InChI=1S/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)/t38-/m1/s1
Definition date:2004-05-06
Last modified:2011-06-04
Identifier:[(1R)-2-(3-{methyl[1-(naphthalen-2-ylcarbonyl)piperidin-4-yl]carbamoyl}naphthalen-2-yl)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
NNB
NNB
Name:O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate
Formula:C17 H13 Br N2 O3 S
SMILES:Brc1ccc(cc1)NC(=S)OCCN3C(=O)c2ccccc2C3=O
InChi:InChI=1S/C17H13BrN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
Definition date:2007-11-08
Last modified:2011-06-04
Identifier:O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate
NNC
NNC
Name:O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-chlorophenyl)thiocarbamate
Formula:C17 H13 Cl N2 O3 S
SMILES:Clc1ccc(cc1)NC(=S)OCCN3C(=O)c2ccccc2C3=O
InChi:InChI=1S/C17H13ClN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
Definition date:2007-11-08
Last modified:2011-06-04
Identifier:O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-chlorophenyl)thiocarbamate
UMA
UMA
Name:URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE
Formula:C23 H36 N4 O20 P2
SMILES:O=P(OC1OC(C(O)C(OC(C(=O)NC(C(=O)O)C)C)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
InChi:InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22+/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoic acid (non-preferred name)
S55
S55
Name:METHYL (2S,3R,4S)-3-ETHYL-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-[(1S)-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLIN-1-YLMETHYL]-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE
Formula:C27 H36 N2 O9
SMILES:O=C(OC)C2=COC(OC1OC(C(O)C(O)C1O)CO)C(CC)C2CC5c4nc3ccccc3c4CCN5
InChi:InChI=1S/C27H36N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h4-7,12-13,16,19-20,22-24,26-33H,3,8-11H2,1-2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1
Definition date:2007-01-26
Last modified:2011-06-04
Identifier:methyl (2S,3R,4S)-3-ethyl-2-(beta-D-glucopyranosyloxy)-4-[(1S)-2,3,4,9-tetrahydro-1H-beta-carbolin-1-ylmethyl]-3,4-dihydro-2H-pyran-5-carboxylate
PBH
PBH
Name:(11aS)-7-methoxy-8-(3-{4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy}propoxy)-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one
Formula:C34 H40 N6 O4
SMILES:COc1cc2C(=O)N3CCC[CH]3CNc2cc1OCCCOc4ccc(cc4)c5[nH]c6cc(ccc6n5)N7CCN(C)CC7
InChi:InChI=1S/C34H40N6O4/c1-38-13-15-39(16-14-38)24-8-11-28-30(19-24)37-33(36-28)23-6-9-26(10-7-23)43-17-4-18-44-32-21-29-27(20-31(32)42-2)34(41)40-12-3-5-25(40)22-35-29/h6-11,19-21,25,35H,3-5,12-18,22H2,1-2H3,(H,36,37)/t25-/m0/s1
Definition date:2010-02-24
Last modified:2011-06-04
Identifier:(6aS)-2-methoxy-3-[3-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]propoxy]-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
XAL
XAL
Name:[(1S,4R,6R)-6-HYDROXY-4-(ADENIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
Formula:C12 H16 N5 O5 P
SMILES:O=P(O)(O)OCC3C=CC(n1c2ncnc(c2nc1)N)CC3O
InChi:InChI=1S/C12H16N5O5P/c13-11-10-12(15-5-14-11)17(6-16-10)8-2-1-7(9(18)3-8)4-22-23(19,20)21/h1-2,5-9,18H,3-4H2,(H2,13,14,15)(H2,19,20,21)/t7-,8-,9+/m0/s1
Definition date:2006-05-19
Last modified:2011-06-04
Identifier:[(1S,4R,6R)-4-(6-amino-9H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
TSM
TSM
Name:2-methylpropane-2-sulfonic acid
Formula:C4 H10 O3 S
SMILES:O=S(=O)(O)C(C)(C)C
InChi:InChI=1S/C4H10O3S/c1-4(2,3)8(5,6)7/h1-3H3,(H,5,6,7)
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:2-methylpropane-2-sulfonic acid
PBI
PBI
Name:[2-AMINOMETHYL-5-OXO-4-(4-OXO-CYCLOHEXA-2,5-DIENYLMETHYL)-4,5-DIHYDRO-IMIDAZOL-1-YL] -ACETALDEHYDE
Formula:C13 H15 N3 O3
SMILES:O=C1C=CC(C=C1)CC2N=C(N(C2=O)CC=O)CN
InChi:InChI=1S/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,11H,5,7-8,14H2/t11-/m0/s1
Definition date:1999-09-07
Last modified:2011-06-04
Identifier:{(4S)-2-(aminomethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-yl}acetaldehyde
OHM
OHM
Name:3-OXO-N-[(3S)-2-OXOPYRROLIDIN-3-YL]DODECANAMIDE
Formula:C16 H28 N2 O3
SMILES:O=C1NCCC1NC(=O)CC(=O)CCCCCCCCC
InChi:InChI=1S/C16H28N2O3/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14-10-11-17-16(14)21/h14H,2-12H2,1H3,(H,17,21)(H,18,20)/t14-/m0/s1
Definition date:2006-11-10
Last modified:2011-06-04
Identifier:3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide

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