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CLD

CLD
Name:	D-PARA-CHLOROPHENYL-1-ACTEAMIDOBORONIC ACID ALANINE
Formula:	C13 H19 B Cl N2 O6
SMILES:	Clc1ccc(cc1)CC(NC(=O)C)[B-](O)(O)OCC(C(=O)O)N
InChi:	InChI=1S/C13H19BClN2O6/c1-8(18)17-12(6-9-2-4-10(15)5-3-9)14(21,22)23-7-11(16)13(19)20/h2-5,11-12,21-22H,6-7,16H2,1H3,(H,17,18)(H,19,20)/q-1/t11-,12+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	[(1S)-1-(acetylamino)-2-(4-chlorophenyl)ethyl](dihydroxy)(L-serinato-kappaO~3~)borate(1-)

CT7

CT7
Name:	(5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFONYLPHENYL)AMINE
Formula:	C13 H11 Cl N4 O2 S
SMILES:	O=S(=O)(c1ccc(cc1)Nc3cc(Cl)nc2ccnn23)C
InChi:	InChI=1S/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3
Definition date:	2005-01-13
Last modified:	2011-06-04
Identifier:	5-chloro-N-[4-(methylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine

CT9

CT9
Name:	4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE
Formula:	C23 H33 N7 O2 S
SMILES:	O=S(=O)(N(C)C)c1ccc(cc1)Nc2cc(nc3c(cnn23)C(C)C)NC4CCC(N)CC4
InChi:	InChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17-
Definition date:	2005-01-17
Last modified:	2011-06-04
Identifier:	4-({5-[(trans-4-aminocyclohexyl)amino]-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzenesulfonamide

CTB

CTB
Name:	N-2-THIOPHEN-2-YL-ACETAMIDE BORONIC ACID
Formula:	C7 H10 B N O3 S
SMILES:	O=C(NCB(O)O)Cc1sccc1
InChi:	InChI=1S/C7H10BNO3S/c10-7(9-5-8(11)12)4-6-2-1-3-13-6/h1-3,11-12H,4-5H2,(H,9,10)
Definition date:	2000-09-26
Last modified:	2011-06-04
Identifier:	{[(thiophen-2-ylacetyl)amino]methyl}boronic acid

9DX

9DX
Name:	(2R,3aR,7R,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid
Formula:	C11 H17 N O7
SMILES:	O=C(O)C(N)CC2(OC1C(OCCC1O)C2)C(=O)O
InChi:	InChI=1S/C11H17NO7/c12-5(9(14)15)3-11(10(16)17)4-7-8(19-11)6(13)1-2-18-7/h5-8,13H,1-4,12H2,(H,14,15)(H,16,17)/t5-,6+,7+,8+,11+/m0/s1
Definition date:	2009-01-20
Last modified:	2011-06-04
Identifier:	(2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-hydroxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid (non-preferred name)

CVB

CVB
Name:	4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID
Formula:	C9 H9 B O4
SMILES:	O=C(O)C=Cc1ccc(B(O)O)cc1
InChi:	InChI=1S/C9H9BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)/b6-3+
Definition date:	2001-11-20
Last modified:	2011-06-04
Identifier:	(2E)-3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid

CX6

CX6
Name:	2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE
Formula:	C13 H13 N O4
SMILES:	O=C1c3c(OC2N1CCC2)cc4OCCOc4c3
InChi:	InChI=1S/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2/t12-/m1/s1
Definition date:	2005-08-18
Last modified:	2011-06-04
Identifier:	(6aR)-2,3,6a,7,8,9-hexahydro-11H-[1,4]dioxino[2,3-g]pyrrolo[2,1-b][1,3]benzoxazin-11-one

CXB

CXB
Name:	[(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]METHYLBORONIC ACID
Formula:	C7 H11 B N4 O4 S
SMILES:	O=C(C(=NOC)/c1nc(sc1)N)NCB(O)O
InChi:	InChI=1S/C7H11BN4O4S/c1-16-12-5(4-2-17-7(9)11-4)6(13)10-3-8(14)15/h2,14-15H,3H2,1H3,(H2,9,11)(H,10,13)/b12-5-
Definition date:	2003-02-24
Last modified:	2011-06-04
Identifier:	({[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}methyl)boronic acid

CYB

CYB
Name:	PHYCOUROBILIN
Formula:	C32 H40 N4 O6
SMILES:	CCC1=CC(=O)N[CH]1Cc2[nH]c(C=C3N=C(C[CH]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:	InChI=1S/C32H40N4O6/c1-6-19-12-29(37)35-26(19)14-24-18(5)22(9-11-31(40)41)28(34-24)15-27-21(8-10-30(38)39)17(4)23(33-27)13-25-16(3)20(7-2)32(42)36-25/h12,15,25-26,34H,6-11,13-14H2,1-5H3,(H,35,37)(H,36,42)(H,38,39)(H,40,41)/b27-15-/t25-,26-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	3-(2-[(Z)-(3-(2-carboxyethyl)-5-{[(2S)-4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-2H-pyrrol-2-ylidene)methyl]-5-{[(2S)-3-ethyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

CZ7

CZ7
Name:	({[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl)boronic acid
Formula:	C16 H19 B N4 O7
SMILES:	O=C2C(=O)N(C=CN2C(=O)NC(c1ccc(O)cc1)C(=O)NCB(O)O)CC
InChi:	InChI=1S/C16H19BN4O7/c1-2-20-7-8-21(15(25)14(20)24)16(26)19-12(13(23)18-9-17(27)28)10-3-5-11(22)6-4-10/h3-8,12,22,27-28H,2,9H2,1H3,(H,18,23)(H,19,26)/t12-/m1/s1
Definition date:	2010-04-20
Last modified:	2011-06-04
Identifier:	({[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl)boronic acid

CZ8

CZ8
Name:	({[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic acid
Formula:	C18 H25 B N4 O7
SMILES:	O=C(NCB(O)O)C(NC(=O)N1C(=O)C(=O)N(CC)CC1)CCc2ccc(O)cc2
InChi:	InChI=1S/C18H25BN4O7/c1-2-22-9-10-23(17(27)16(22)26)18(28)21-14(15(25)20-11-19(29)30)8-5-12-3-6-13(24)7-4-12/h3-4,6-7,14,24,29-30H,2,5,8-11H2,1H3,(H,20,25)(H,21,28)/t14-/m1/s1
Definition date:	2010-07-30
Last modified:	2011-06-04
Identifier:	({[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic acid

CZ9

CZ9
Name:	N-[(dihydroxyboranyl)methyl]-Nalpha-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-D-tyrosinamide
Formula:	C17 H23 B N4 O7
SMILES:	O=C(NCB(O)O)C(NC(=O)N1C(=O)C(=O)N(CC)CC1)Cc2ccc(O)cc2
InChi:	InChI=1S/C17H23BN4O7/c1-2-21-7-8-22(16(26)15(21)25)17(27)20-13(14(24)19-10-18(28)29)9-11-3-5-12(23)6-4-11/h3-6,13,23,28-29H,2,7-10H2,1H3,(H,19,24)(H,20,27)/t13-/m1/s1
Definition date:	2010-07-30
Last modified:	2011-06-04
Identifier:	N-[(dihydroxyboranyl)methyl]-Nalpha-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-D-tyrosinamide

D3Z

D3Z
Name:	1-(5-deoxy-beta-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione
Formula:	C9 H12 N2 O5
SMILES:	O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)C
InChi:	InChI=1S/C9H12N2O5/c1-4-6(13)7(14)8(16-4)11-3-2-5(12)10-9(11)15/h2-4,6-8,13-14H,1H3,(H,10,12,15)/t4-,6+,7-,8-/m0/s1
Definition date:	2008-05-14
Last modified:	2011-06-04
Identifier:	1-(5-deoxy-beta-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione

KS1

KS1
Name:	1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C17 H17 N7
SMILES:	n1c(c2c(nc1)n(nc2c3cc4ccnc4nc3)C5CCCC5)N
InChi:	InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
Definition date:	2008-09-26
Last modified:	2011-06-04
Identifier:	1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

KSA

KSA
Name:	K-252A
Formula:	C27 H21 N3 O5
SMILES:	O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC8(O)C(=O)OC)C
InChi:	InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1
Definition date:	2003-09-23
Last modified:	2011-06-04
Identifier:	methyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate

KSR

KSR
Name:	6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine
Formula:	C16 H14 N4 O
SMILES:	COc1ccc2n(C)cc(c3[nH]c4nccnc4c3)c2c1
InChi:	InChI=1S/C16H14N4O/c1-20-9-12(11-7-10(21-2)3-4-15(11)20)13-8-14-16(19-13)18-6-5-17-14/h3-9H,1-2H3,(H,18,19)
Definition date:	2010-01-13
Last modified:	2011-06-04
Identifier:	6-(5-methoxy-1-methyl-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine

K2N

K2N
Name:	ethyl [(2S)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
Formula:	C17 H19 N5 O2
SMILES:	O=C(OCC)Nc2nc(c3N=C(c1ccccc1)C(Nc3c2)C)N
InChi:	InChI=1S/C17H19N5O2/c1-3-24-17(23)21-13-9-12-15(16(18)20-13)22-14(10(2)19-12)11-7-5-4-6-8-11/h4-10,19H,3H2,1-2H3,(H3,18,20,21,23)/t10-/m0/s1
Definition date:	2010-05-25
Last modified:	2011-06-04
Identifier:	ethyl [(2S)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate

K51

K51
Name:	4-(6-{[(1S)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE
Formula:	C18 H19 N5 O
SMILES:	N#Cc3ccc(c1cnc2ccc(nn12)NC(C(C)C)CO)cc3
InChi:	InChI=1S/C18H19N5O/c1-12(2)15(11-24)21-17-7-8-18-20-10-16(23(18)22-17)14-5-3-13(9-19)4-6-14/h3-8,10,12,15,24H,11H2,1-2H3,(H,21,22)/t15-/m1/s1
Definition date:	2007-05-21
Last modified:	2011-06-04
Identifier:	4-(6-{[(1S)-1-(hydroxymethyl)-2-methylpropyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzonitrile

ECT

ECT
Name:	ECTEINASCIDIN 743
Formula:	C39 H43 N3 O11 S
SMILES:	O=C(Oc1c9c(c2OCOc2c1C)C8N5C(O)C4N(C)C(c3c(cc(c(OC)c3O)C)C4)C5C9SCC7(c6cc(OC)c(O)cc6CCN7)C(=O)OC8)C
InChi:	InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1
Definition date:	2000-05-12
Last modified:	2011-06-04
Identifier:	(6R,6aR,7R,13S,14S,16R,20R)-6',8,14-trihydroxy-7',9-dimethoxy-4,10,23-trimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydro-2'H,6aH-spiro[7,13-epimino-6,16-(epithiopropanooxymethano)[1,3]dioxolo[7,8]isoquino[3,2-b][3]benzazocine-20,1'-isoquinolin]-5-yl acetate

EDE

EDE
Name:	EDEINE B
Formula:	C34 H59 N11 O10
SMILES:	O=C(NCCCNCCCCC(=[N@H])N)CNC(=O)CC(O)C(N)CCCC(C(=O)O)NC(=O)C(NC(=O)C(O)CNC(=O)CC(N)c1ccc(O)cc1)CN
InChi:	InChI=1S/C34H59N11O10/c35-17-25(45-33(53)27(48)18-42-29(49)15-23(37)20-8-10-21(46)11-9-20)32(52)44-24(34(54)55)6-3-5-22(36)26(47)16-30(50)43-19-31(51)41-14-4-13-40-12-2-1-7-28(38)39/h8-11,22-27,40,46-48H,1-7,12-19,35-37H2,(H3,38,39)(H,41,51)(H,42,49)(H,43,50)(H,44,52)(H,45,53)(H,54,55)/t22-,23-,24+,25-,26+,27-/m0/s1
Definition date:	2001-04-03
Last modified:	2011-06-04
Identifier:	(2R,6S,7R)-6-amino-2-({3-amino-N-[(2S)-3-{[(3S)-3-amino-3-(4-hydroxyphenyl)propanoyl]amino}-2-hydroxypropanoyl]-L-alanyl}amino)-9-({2-[(3-{[(5E)-5-amino-5-iminopentyl]amino}propyl)amino]-2-oxoethyl}amino)-7-hydroxy-9-oxononanoic acid

320

320
Name:	2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
Formula:	C22 H16 F2 N4 O3
SMILES:	Fc1ccc(cc1)CC(=O)NC(=O)Nc4ccc(Oc2ccnc3c2ccn3)c(F)c4
InChi:	InChI=1S/C22H16F2N4O3/c23-14-3-1-13(2-4-14)11-20(29)28-22(30)27-15-5-6-19(17(24)12-15)31-18-8-10-26-21-16(18)7-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,29,30)
Definition date:	2008-04-23
Last modified:	2011-06-04
Identifier:	2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide

321

321
Name:	N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,4-benzothiazin-7-yl}methanesulfonamide
Formula:	C22 H24 N4 O6 S3
SMILES:	O=S(=O)(Nc3ccc4N=C(C1=C(O)C(=NN(C1=O)CCC(C)C)c2sccc2)CS(=O)(=O)c4c3)C
InChi:	InChI=1S/C22H24N4O6S3/c1-13(2)8-9-26-22(28)19(21(27)20(24-26)17-5-4-10-33-17)16-12-35(31,32)18-11-14(25-34(3,29)30)6-7-15(18)23-16/h4-7,10-11,13,25,27H,8-9,12H2,1-3H3
Definition date:	2008-05-09
Last modified:	2011-06-04
Identifier:	N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,4-benzothiazin-7-yl}methanesulfonamide

324

324
Name:	N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide
Formula:	C17 H14 Cl F2 N3 O3 S
SMILES:	O=S(=O)(Nc1ccc(F)c(c1F)C(=O)c3c2cc(Cl)cnc2nc3)CCC
InChi:	InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
Definition date:	2008-02-11
Last modified:	2011-06-04
Identifier:	N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide

33Y

33Y
Name:	1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
Formula:	C25 H24 F2 N2 O3
SMILES:	Fc1ccc(cc1F)C(=O)N4C=C(c3c(c2ccccc2n3)C(C4)(C)C)C(=O)OC(C)C
InChi:	InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
Definition date:	2009-01-06
Last modified:	2011-06-04
Identifier:	1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

FRX

FRX
Name:	(S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
Formula:	C20 H19 Cl N4 O4 S
SMILES:	Clc2sc1nc(cc1c2)C(=O)NC4C(=O)N(c3ccccc3C4)CC(=O)NCCO
InChi:	InChI=1S/C20H19ClN4O4S/c21-16-9-12-8-13(24-19(12)30-16)18(28)23-14-7-11-3-1-2-4-15(11)25(20(14)29)10-17(27)22-5-6-26/h1-4,8-9,14,24,26H,5-7,10H2,(H,22,27)(H,23,28)/t14-/m0/s1
Definition date:	2006-11-02
Last modified:	2011-06-04
Identifier:	2-chloro-N-[(3S)-1-{2-[(2-hydroxyethyl)amino]-2-oxoethyl}-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

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