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HUX

HUX
Name:	3-CHLORO-9-ETHYL-6,7,8,9,10,11-HEXAHYDRO-7,11-METHANOCYCLOOCTA[B]QUINOLIN-12-AMINE
Formula:	C18 H19 Cl N2
SMILES:	Clc2ccc1c(N)c3c(nc1c2)CC4C=C(CC3C4)CC
InChi:	InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11-,12+/m0/s1
Definition date:	2000-08-09
Last modified:	2011-06-04
Identifier:	(7S,11S)-3-chloro-9-ethyl-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-12-amine

HZ1

HZ1
Name:	(3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-(acetyloxy)-4-{[4-(3-{6-[(tert-butoxycarbonyl)amino]hexyl}-4-hydroxyphenyl)butanoyl]oxy}-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxododecahydroazuleno[4,5-b]furan-7-yl octanoate
Formula:	C51 H77 N O15
SMILES:	O=C(OC(C)(C)C)NCCCCCCc1c(O)ccc(c1)CCCC(=O)OC3CC(OC(=O)C)(C2C(OC(=O)CCCCCCC)C(OC(=O)C(=C/C)C)C(C)C2C4OC(=O)C(O)(C)C34O)C
InChi:	InChI=1S/C51H77NO15/c1-11-13-14-15-19-24-39(56)63-43-41-40(32(4)42(43)64-45(57)31(3)12-2)44-51(61,50(10,60)46(58)65-44)37(30-49(41,9)66-33(5)53)62-38(55)25-21-22-34-26-27-36(54)35(29-34)23-18-16-17-20-28-52-47(59)67-48(6,7)8/h12,26-27,29,32,37,40-44,54,60-61H,11,13-25,28,30H2,1-10H3,(H,52,59)/b31-12-/t32-,37+,40?,41-,42+,43+,44+,49+,50-,51-/m1/s1
Definition date:	2010-06-09
Last modified:	2011-06-04
Identifier:	(3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-(acetyloxy)-4-{[4-(3-{6-[(tert-butoxycarbonyl)amino]hexyl}-4-hydroxyphenyl)butanoyl]oxy}-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxododecahydroazuleno[4,5-b]furan-7-yl octanoate

N7R

N7R
Name:	N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
Formula:	C26 H27 F5 N6 O3
SMILES:	O=C(NC2C(=O)N(CC(F)(F)F)CC(c1cccc(F)c1F)CC2)N5CCC(N4c3cccnc3NC4=O)CC5
InChi:	InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1
Definition date:	2010-06-11
Last modified:	2011-06-04
Identifier:	N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

NBF

NBF
Name:	[(2-ETHOXY-1-NAPHTHOYL)AMINO]METHYLBORONIC ACID
Formula:	C14 H16 B N O4
SMILES:	O=C(c1c2c(ccc1OCC)cccc2)NCB(O)O
InChi:	InChI=1S/C14H16BNO4/c1-2-20-12-8-7-10-5-3-4-6-11(10)13(12)14(17)16-9-15(18)19/h3-8,18-19H,2,9H2,1H3,(H,16,17)
Definition date:	2003-02-24
Last modified:	2011-06-04
Identifier:	({[(2-ethoxynaphthalen-1-yl)carbonyl]amino}methyl)boronic acid

NCS

NCS
Name:	SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDRO-NAPHTHALENE]-3,1'-[5-HYDROXY-9-[2-METHYLAMINO-2,6-DIDEOXYGALACTOPYRANOSYL-OXY]-5-(2-OXO-[1,3]DIOXOLAN-4-YL)-3A,5,9,9A-TETRAHYDRO-3H-1-OXA-CYCLOPENTA[A]-S-INDACEN-2-ONE]]
Formula:	C35 H36 N O12
SMILES:	O=C1OCC(O1)C3(O)c2cc7c(cc2C=C3)C(OC4OC(C(O)C(O)C4[NH2+]C)C)C8OC(=O)C6(c5cc(OC)cc(c5C=CC6=O)C)C78
InChi:	InChI=1S/C35H35NO12/c1-14-9-17(43-4)11-22-18(14)5-6-23(37)35(22)25-19-12-21-16(7-8-34(21,42)24-13-44-33(41)46-24)10-20(19)29(30(25)48-32(35)40)47-31-26(36-3)28(39)27(38)15(2)45-31/h5-12,15,24-31,36,38-39,42H,13H2,1-4H3/p+1/t15-,24-,25-,26-,27+,28-,29-,30-,31-,34-,35+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(3S,3aS,5R,9R,9aR)-5-hydroxy-7'-methoxy-5'-methyl-2,2'-dioxo-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-3a,5,9,9a-tetrahydro-2'H-spiro[s-indaceno[2,1-b]furan-3,1'-naphthalen]-9-yl 2,6-dideoxy-2-(methylammonio)-alpha-D-galactopyranoside

NDT

NDT
Name:	2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL
Formula:	C14 H13 B N2 O3 S
SMILES:	O=S(=O)(N2N=Cc1c(cccc1)B2O)c3ccc(cc3)C
InChi:	InChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	2-[(4-methylphenyl)sulfonyl]-2,3,1-benzodiazaborinin-1(2H)-ol

NDZ

NDZ
Name:	(2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid
Formula:	C11 H17 N O8
SMILES:	O=C(O)C(N)CC2(OC1C(OCC(O)C1O)C2)C(=O)O
InChi:	InChI=1S/C11H17NO8/c12-4(9(15)16)1-11(10(17)18)2-6-8(20-11)7(14)5(13)3-19-6/h4-8,13-14H,1-3,12H2,(H,15,16)(H,17,18)/t4-,5+,6+,7+,8-,11+/m0/s1
Definition date:	2008-05-08
Last modified:	2011-06-04
Identifier:	(2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid (non-preferred name)

4P5

4P5
Name:	4H-furo[3,2-b]pyrrole-5-carboxylic acid
Formula:	C7 H5 N O3
SMILES:	O=C(O)c2cc1occc1n2
InChi:	InChI=1S/C7H5NO3/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
Definition date:	2008-04-29
Last modified:	2011-06-04
Identifier:	4H-furo[3,2-b]pyrrole-5-carboxylic acid

4RB

4RB
Name:	4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid
Formula:	C17 H18 N4 O3
SMILES:	O=C(O)c3ccc(c1cnc2ccc(nn12)NC(CC)CO)cc3
InChi:	InChI=1S/C17H18N4O3/c1-2-13(10-22)19-15-7-8-16-18-9-14(21(16)20-15)11-3-5-12(6-4-11)17(23)24/h3-9,13,22H,2,10H2,1H3,(H,19,20)(H,23,24)/t13-/m1/s1
Definition date:	2007-12-26
Last modified:	2011-06-04
Identifier:	4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid

EL
Name:	ELLIPTICINE
Formula:	C17 H15 N2
SMILES:	c1cccc4c1c2c(c(c3c(c2C)c[nH+]cc3)C)n4
InChi:	InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3/p+1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium

635

635
Name:	1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morpholin-4-ylpropoxy)phenyl]carbonyl}-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
Formula:	C32 H38 F N3 O5
SMILES:	CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3cc(F)ccc23)C(=O)c4ccc(OCCCN5CCOCC5)cc4
InChi:	InChI=1S/C32H38FN3O5/c1-21(2)41-31(38)26-19-36(20-32(3,4)28-25-11-8-23(33)18-27(25)34-29(26)28)30(37)22-6-9-24(10-7-22)40-15-5-12-35-13-16-39-17-14-35/h6-11,18-19,21,34H,5,12-17,20H2,1-4H3
Definition date:	2009-12-17
Last modified:	2011-06-04
Identifier:	propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)phenyl]carbonyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

EMH

EMH
Name:	9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
Formula:	C30 H34 N4 O2
SMILES:	N#Cc1cc2c(cc1)c4c(n2)C(c3cc(c(cc3C4=O)CC)N6CCC(N5CCOCC5)CC6)(C)C
InChi:	InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
Definition date:	2010-10-26
Last modified:	2011-06-04
Identifier:	9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile

ESG

ESG
Name:	L-gamma-glutamyl-S-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-L-cysteinylglycine
Formula:	C16 H24 N4 O8 S
SMILES:	CCN1C(=O)C[CH](SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)C1=O
InChi:	InChI=1S/C16H24N4O8S/c1-2-20-12(22)5-10(15(20)26)29-7-9(14(25)18-6-13(23)24)19-11(21)4-3-8(17)16(27)28/h8-10H,2-7,17H2,1H3,(H,18,25)(H,19,21)(H,23,24)(H,27,28)/t8-,9-,10-/m0/s1
Definition date:	2010-01-18
Last modified:	2011-06-04
Identifier:	2-azanyl-5-[[(2R)-1-(carboxymethylamino)-3-[(3S)-1-ethyl-2,5-dioxo-pyrrolidin-3-yl]sulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid

ESI

ESI
Name:	4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE
Formula:	C9 H8 I N2 S
SMILES:	Ic1cccc2sc(cc12)C(=[NH2+])N
InChi:	InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/p+1
Definition date:	2000-01-14
Last modified:	2011-06-04
Identifier:	amino(4-iodo-1-benzothiophen-2-yl)methaniminium

ESP

ESP
Name:	THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDINE
Formula:	C8 H8 N3 S
SMILES:	n1cccc2c1sc(c2)C(=[NH2+])N
InChi:	InChI=1S/C8H7N3S/c9-7(10)6-4-5-2-1-3-11-8(5)12-6/h1-4H,(H3,9,10)/p+1
Definition date:	2000-01-14
Last modified:	2011-06-04
Identifier:	amino(thieno[2,3-b]pyridin-2-yl)methaniminium

ESX

ESX
Name:	BENZO[B]THIOPHENE-2-CARBOXAMIDINE
Formula:	C9 H9 N2 S
SMILES:	s2c1ccccc1cc2C(=[NH2+])N
InChi:	InChI=1S/C9H8N2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H3,10,11)/p+1
Definition date:	2000-01-14
Last modified:	2011-06-04
Identifier:	amino(1-benzothiophen-2-yl)methaniminium

ETP

ETP
Name:	3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID
Formula:	C16 H14 B N O6 S3
SMILES:	O=S(=O)(c1csc(c1)S(=O)(=O)Nc2cccc(B(O)O)c2)c3ccccc3
InChi:	InChI=1S/C16H14BNO6S3/c19-17(20)12-5-4-6-13(9-12)18-27(23,24)16-10-15(11-25-16)26(21,22)14-7-2-1-3-8-14/h1-11,18-20H
Definition date:	2000-12-07
Last modified:	2011-06-04
Identifier:	[3-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)phenyl]boronic acid

LXX

LXX
Name:	6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4-pyridin-4-ylquinoline
Formula:	C20 H13 N5
SMILES:	[nH]1ncc2cc(cnc12)c3ccc4nccc(c5ccncc5)c4c3
InChi:	InChI=1S/C20H13N5/c1-2-19-18(17(5-8-22-19)13-3-6-21-7-4-13)10-14(1)15-9-16-12-24-25-20(16)23-11-15/h1-12H,(H,23,24,25)
Definition date:	2010-01-08
Last modified:	2011-06-04
Identifier:	6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4-pyridin-4-yl-quinoline

LYU

LYU
Name:	N~6~-(4-methylpentyl)-L-lysine
Formula:	C12 H26 N2 O2
SMILES:	O=C(O)C(N)CCCCNCCCC(C)C
InChi:	InChI=1S/C12H26N2O2/c1-10(2)6-5-9-14-8-4-3-7-11(13)12(15)16/h10-11,14H,3-9,13H2,1-2H3,(H,15,16)/t11-/m0/s1
Definition date:	2011-03-23
Last modified:	2011-06-04
Identifier:	N~6~-(4-methylpentyl)-L-lysine

5BP

5BP
Name:	N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
Formula:	C13 H12 N6
SMILES:	n1cc(c2cccnn12)c3nc(ncc3)NC4CC4
InChi:	InChI=1S/C13H12N6/c1-2-12-10(8-16-19(12)15-6-1)11-5-7-14-13(18-11)17-9-3-4-9/h1-2,5-9H,3-4H2,(H,14,17,18)
Definition date:	2008-09-22
Last modified:	2011-06-04
Identifier:	N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine

5CB

5CB
Name:	N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OXO-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAMIDE
Formula:	C22 H23 Cl2 N5 O2 S
SMILES:	ClC1N(C(O)C(=NC1)NCCc2ncccc2)CC(=O)NCc3c4cc(Cl)ccc4sc3
InChi:	InChI=1S/C22H23Cl2N5O2S/c23-15-4-5-18-17(9-15)14(13-32-18)10-27-20(30)12-29-19(24)11-28-21(22(29)31)26-8-6-16-3-1-2-7-25-16/h1-5,7,9,13,19,22,31H,6,8,10-12H2,(H,26,28)(H,27,30)/t19-,22-/m0/s1
Definition date:	2005-07-04
Last modified:	2011-06-04
Identifier:	N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[(2R,6S)-2-chloro-6-hydroxy-5-[(2-pyridin-2-ylethyl)amino]-3,6-dihydropyrazin-1(2H)-yl]acetamide

DP7

DP7
Name:	AC-(D)PHE-PRO-BOROARG-OH
Formula:	C21 H33 B N6 O5
SMILES:	O=C(NC(B(O)O)CCCNC(=[N@H])N)C2N(C(=O)C(NC(=O)C)Cc1ccccc1)CCC2
InChi:	InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	N-acetyl-D-phenylalanyl-N-[(1R)-4-carbamimidamido-1-(dihydroxyboranyl)butyl]-L-prolinamide

DSV

DSV
Name:	N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine
Formula:	C17 H17 N O4 S2
SMILES:	O=C(O)C(NS(=O)(=O)c2ccc1c3ccccc3sc1c2)C(C)C
InChi:	InChI=1S/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-13-12-5-3-4-6-14(12)23-15(13)9-11/h3-10,16,18H,1-2H3,(H,19,20)/t16-/m0/s1
Definition date:	2008-04-08
Last modified:	2011-06-04
Identifier:	N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine

DT1

DT1
Name:	4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
Formula:	C18 H22 N6 O3 S
SMILES:	O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3ncnn23)OCC4CCCCC4
InChi:	InChI=1S/C18H22N6O3S/c19-28(25,26)15-8-6-14(7-9-15)22-16-10-17(23-18-20-12-21-24(16)18)27-11-13-4-2-1-3-5-13/h6-10,12-13,22H,1-5,11H2,(H2,19,25,26)
Definition date:	2005-11-10
Last modified:	2011-06-04
Identifier:	4-{[5-(cyclohexylmethoxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide

DT2

DT2
Name:	4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
Formula:	C17 H21 N7 O2 S
SMILES:	O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3ncnn23)NC4CCCCC4
InChi:	InChI=1S/C17H21N7O2S/c18-27(25,26)14-8-6-13(7-9-14)22-16-10-15(21-12-4-2-1-3-5-12)23-17-19-11-20-24(16)17/h6-12,22H,1-5H2,(H2,18,25,26)(H,19,20,21,23)
Definition date:	2005-11-10
Last modified:	2011-06-04
Identifier:	4-{[5-(cyclohexylamino)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide

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