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IE4

IE4
Name:	N-(2-aminoethyl)-5-{1H-pyrrolo[2,3-b]pyridin-3-yl}thiophene-2-sulfonamide
Formula:	C13 H14 N4 O2 S2
SMILES:	O=S(=O)(c3sc(C1=CN=C2C1=CC=CN2)cc3)NCCN
InChi:	InChI=1S/C13H14N4O2S2/c14-5-7-17-21(18,19)12-4-3-11(20-12)10-8-16-13-9(10)2-1-6-15-13/h1-4,6,8,17H,5,7,14H2,(H,15,16)
Definition date:	2013-04-10
Last modified:	2014-09-05
Release date:	2013-07-03
Identifier:	N-(2-aminoethyl)-5-(7H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-sulfonamide

IE6

IE6
Name:	N-(2-aminoethyl)-5-{2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-sulfonamide
Formula:	C14 H16 N4 O2 S2
SMILES:	O=S(=O)(c3sc(c1c2c(ncc1)nc(c2)C)cc3)NCCN
InChi:	InChI=1S/C14H16N4O2S2/c1-9-8-11-10(4-6-16-14(11)18-9)12-2-3-13(21-12)22(19,20)17-7-5-15/h2-4,6,8,17H,5,7,15H2,1H3,(H,16,18)
Definition date:	2013-04-10
Last modified:	2014-09-05
Release date:	2013-07-03
Identifier:	N-(2-aminoethyl)-5-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide

4K0

4K0
Name:	4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile
Formula:	C19 H12 N8
SMILES:	N#Cc5ccc(c1nn2c(nnc2nc1)Cc4c3cccnc3nc4)cc5
InChi:	InChI=1S/C19H12N8/c20-9-12-3-5-13(6-4-12)16-11-23-19-25-24-17(27(19)26-16)8-14-10-22-18-15(14)2-1-7-21-18/h1-7,10-11H,8H2,(H,21,22)
Definition date:	2012-03-27
Last modified:	2014-09-05
Release date:	2012-09-21
Identifier:	4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzonitrile

B07

B07
Name:	2,6 DIMETHOXYBENZAMIDOBORONIC ACID
Formula:	C10 H14 B N O5
SMILES:	O=C(c1c(OC)cccc1OC)NCB(O)O
InChi:	InChI=1S/C10H14BNO5/c1-16-7-4-3-5-8(17-2)9(7)10(13)12-6-11(14)15/h3-5,14-15H,6H2,1-2H3,(H,12,13)
Definition date:	2011-07-27
Last modified:	2014-09-05
Identifier:	{[(2,6-dimethoxybenzoyl)amino]methyl}boronic acid

2YK

2YK
Name:	6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine
Formula:	C17 H16 N6 O2 S
SMILES:	n1nc3ccc(nn3c1c2cn(nc2)C)Sc4cc(OC)ccc4OC
InChi:	InChI=1S/C17H16N6O2S/c1-22-10-11(9-18-22)17-20-19-15-6-7-16(21-23(15)17)26-14-8-12(24-2)4-5-13(14)25-3/h4-10H,1-3H3
Definition date:	2014-04-16
Last modified:	2014-08-29
Release date:	2014-09-03
Identifier:	6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine

1UE

1UE
Name:	2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one
Formula:	C16 H12 N4 O S
SMILES:	O=C3c4c2c(Sc1ccccc1)cccc2nc4N=C(N)N3
InChi:	InChI=1S/C16H12N4OS/c17-16-19-14-13(15(21)20-16)12-10(18-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H4,17,18,19,20,21)
Definition date:	2013-06-07
Last modified:	2014-08-01
Release date:	2014-08-06
Identifier:	2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one

1UG

1UG
Name:	2-Amino-5-(1-naphthylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one
Formula:	C20 H14 N4 O S
SMILES:	O=C4c5c3c(Sc2c1ccccc1ccc2)cccc3nc5N=C(N)N4
InChi:	InChI=1S/C20H14N4OS/c21-20-23-18-17(19(25)24-20)16-13(22-18)8-4-10-15(16)26-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H4,21,22,23,24,25)
Definition date:	2013-06-07
Last modified:	2014-08-01
Release date:	2014-08-06
Identifier:	2-amino-5-(naphthalen-1-ylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one

36X

36X
Name:	4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine
Formula:	C12 H16 N2
SMILES:	[N@H]=C1C3=C(N(C2=C1CCC2)C)CCC3
InChi:	InChI=1S/C12H16N2/c1-14-10-6-2-4-8(10)12(13)9-5-3-7-11(9)14/h13H,2-7H2,1H3
Definition date:	2014-06-27
Last modified:	2014-08-01
Release date:	2014-08-06
Identifier:	4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine

F76

F76
Name:	2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
Formula:	C23 H23 N3 O5 S
SMILES:	O=S(=O)(N)c1ccc(cc1)NC(=O)COC(=O)c2c4c(nc3ccccc23)CCCCC4
InChi:	InChI=1S/C23H23N3O5S/c24-32(29,30)16-12-10-15(11-13-16)25-21(27)14-31-23(28)22-17-6-2-1-3-8-19(17)26-20-9-5-4-7-18(20)22/h4-5,7,9-13H,1-3,6,8,14H2,(H,25,27)(H2,24,29,30)
Definition date:	2013-07-30
Last modified:	2014-08-01
Release date:	2014-08-06
Identifier:	2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

NG2

NG2
Name:	N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide
Formula:	C29 H30 F3 N5 O2
SMILES:	FC(F)(F)c4cc(NC(=O)c3ccc(c(Oc2ccnc1nccc12)c3)C)ccc4CN5CCN(CC)CC5
InChi:	InChI=1S/C29H30F3N5O2/c1-3-36-12-14-37(15-13-36)18-21-6-7-22(17-24(21)29(30,31)32)35-28(38)20-5-4-19(2)26(16-20)39-25-9-11-34-27-23(25)8-10-33-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38)
Definition date:	2014-01-08
Last modified:	2014-07-25
Release date:	2014-07-30
Identifier:	N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide

NL9

NL9
Name:	[1-(3-chlorophenyl)-1H-pyrazol-4-yl]boronic acid
Formula:	C9 H8 B Cl N2 O2
SMILES:	Clc1cccc(c1)n2ncc(c2)B(O)O
InChi:	InChI=1S/C9H8BClN2O2/c11-8-2-1-3-9(4-8)13-6-7(5-12-13)10(14)15/h1-6,14-15H
Definition date:	2013-08-06
Last modified:	2014-07-25
Release date:	2014-07-30
Identifier:	[1-(3-chlorophenyl)-1H-pyrazol-4-yl]boronic acid

N95

N95
Name:	[1-(6-chloropyrimidin-4-yl)-1H-pyrazol-4-yl]boronic acid
Formula:	C7 H6 B Cl N4 O2
SMILES:	Clc1ncnc(c1)n2ncc(c2)B(O)O
InChi:	InChI=1S/C7H6BClN4O2/c9-6-1-7(11-4-10-6)13-3-5(2-12-13)8(14)15/h1-4,14-15H
Definition date:	2013-08-06
Last modified:	2014-07-25
Release date:	2014-07-30
Identifier:	[1-(6-chloropyrimidin-4-yl)-1H-pyrazol-4-yl]boronic acid

704

704
Name:	N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N,N-dimethyl-L-alaninamide
Formula:	C16 H16 Cl F N6 O
SMILES:	O=C(N(C)C)C(Nc1nc(ncc1F)c3c2cc(Cl)cnc2nc3)C
InChi:	InChI=1S/C16H16ClFN6O/c1-8(16(25)24(2)3)22-15-12(18)7-21-14(23-15)11-6-20-13-10(11)4-9(17)5-19-13/h4-8H,1-3H3,(H,19,20)(H,21,22,23)/t8-/m0/s1
Definition date:	2013-11-14
Last modified:	2014-07-25
Release date:	2014-07-30
Identifier:	N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N,N-dimethyl-L-alaninamide

25N

25N
Name:	(3,5-di-tert-butylphenyl)boronic acid
Formula:	C14 H23 B O2
SMILES:	OB(O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
InChi:	InChI=1S/C14H23BO2/c1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)15(16)17/h7-9,16-17H,1-6H3
Definition date:	2013-08-06
Last modified:	2014-07-25
Release date:	2014-07-30
Identifier:	(3,5-di-tert-butylphenyl)boronic acid

XA2

XA2
Name:	(R)-2-amino-6-borono-2-(1-(3,4-dichlorobenzyl)piperidin-4-yl)hexanoic acid
Formula:	C18 H28 B Cl2 N2 O5
SMILES:	O=C(O)C(N)(C2CCN(Cc1cc(Cl)c(Cl)cc1)CC2)CCCC[B-](O)(O)O
InChi:	InChI=1S/C18H28BCl2N2O5/c20-15-4-3-13(11-16(15)21)12-23-9-5-14(6-10-23)18(22,17(24)25)7-1-2-8-19(26,27)28/h3-4,11,14,26-28H,1-2,5-10,12,22H2,(H,24,25)/q-1/t18-/m1/s1
Definition date:	2014-04-16
Last modified:	2014-07-11
Release date:	2014-07-16
Identifier:	{(5R)-5-amino-5-carboxy-5-[1-(3,4-dichlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-)

20W

20W
Name:	(2S,3R,4R,5R)-N-(4-carbamoyl-2-methoxyphenyl)-2'-chloro-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5'-oxo-4',5'-dihydrospiro[pyrrolidine-3,6'-thieno[3,2-b]pyrrole]-5-carboxamide
Formula:	C29 H29 Cl2 F N4 O4 S
SMILES:	O=C(N)c1ccc(c(OC)c1)NC(=O)C5NC(C3(C(=O)Nc2cc(Cl)sc23)C5c4cccc(Cl)c4F)CC(C)(C)C
InChi:	InChI=1S/C29H29Cl2FN4O4S/c1-28(2,3)12-19-29(24-17(35-27(29)39)11-20(31)41-24)21(14-6-5-7-15(30)22(14)32)23(36-19)26(38)34-16-9-8-13(25(33)37)10-18(16)40-4/h5-11,19,21,23,36H,12H2,1-4H3,(H2,33,37)(H,34,38)(H,35,39)/t19-,21-,23+,29+/m0/s1
Definition date:	2013-08-13
Last modified:	2014-06-27
Release date:	2014-07-02
Identifier:	(2S,3R,4R,5R)-N-(4-carbamoyl-2-methoxyphenyl)-2'-chloro-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5'-oxo-4',5'-dihydrospiro[pyrrolidine-3,6'-thieno[3,2-b]pyrrole]-5-carboxamide

2GK

2GK
Name:	(2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid
Formula:	C11 H9 B O4 S
SMILES:	O=C(O)C=Cc1c2ccccc2sc1B(O)O
InChi:	InChI=1S/C11H9BO4S/c13-10(14)6-5-8-7-3-1-2-4-9(7)17-11(8)12(15)16/h1-6,15-16H,(H,13,14)/b6-5+
Definition date:	2014-02-21
Last modified:	2014-06-19
Release date:	2014-06-18
Identifier:	(2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid

2EO

2EO
Name:	2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-3-yl)acetamide
Formula:	C23 H21 N3 O3
SMILES:	O=C2c1ccccc1C(=NN2C)CC(=O)Nc5ccc3c(oc4c3CCCC4)c5
InChi:	InChI=1S/C23H21N3O3/c1-26-23(28)18-8-3-2-6-15(18)19(25-26)13-22(27)24-14-10-11-17-16-7-4-5-9-20(16)29-21(17)12-14/h2-3,6,8,10-12H,4-5,7,9,13H2,1H3,(H,24,27)
Definition date:	2013-09-30
Last modified:	2014-06-06
Release date:	2014-06-11
Identifier:	2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-3-yl)acetamide

X4D

X4D
Name:	7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine
Formula:	C22 H19 N5
SMILES:	n1c(n2ncccc2c1)CCc5nc3cc(ccc3n5c4ccccc4)C
InChi:	InChI=1S/C22H19N5/c1-16-9-10-20-19(14-16)25-22(26(20)17-6-3-2-4-7-17)12-11-21-23-15-18-8-5-13-24-27(18)21/h2-10,13-15H,11-12H2,1H3
Definition date:	2014-03-13
Last modified:	2014-05-30
Release date:	2014-06-04
Identifier:	7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine

2X4

2X4
Name:	(4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
Formula:	C19 H18 Cl N3 O3
SMILES:	Clc1cc(cnc1)c5cc3c(OC4COCCC4C32N=C(OC2)N)cc5
InChi:	InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19-/m1/s1
Definition date:	2014-04-01
Last modified:	2014-05-09
Release date:	2014-05-14
Identifier:	(4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine

2X5

2X5
Name:	(4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
Formula:	C19 H18 Cl N3 O3
SMILES:	Clc1cc(cnc1)c5cc3c(OC4COCCC4C32N=C(OC2)N)cc5
InChi:	InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19+/m0/s1
Definition date:	2014-04-01
Last modified:	2014-05-09
Release date:	2014-05-14
Identifier:	(4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine

2EX

2EX
Name:	(4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one
Formula:	C20 H19 F N4 O3
SMILES:	Fc1ncccc1c5cc3c(OC4C(C32N=C(N)N(C2=O)C)COCC4)cc5
InChi:	InChI=1S/C20H19FN4O3/c1-25-18(26)20(24-19(25)22)13-9-11(12-3-2-7-23-17(12)21)4-5-15(13)28-16-6-8-27-10-14(16)20/h2-5,7,9,14,16H,6,8,10H2,1H3,(H2,22,24)/t14-,16-,20-/m0/s1
Definition date:	2013-10-02
Last modified:	2014-05-09
Release date:	2014-05-14
Identifier:	(4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one

NHG

NHG
Name:	BIS-NORESEROLINE
Formula:	C11 H14 N2 O
SMILES:	Oc1cc2c(cc1)NC3NCCC23C
InChi:	InChI=1S/C11H14N2O/c1-11-4-5-12-10(11)13-9-3-2-7(14)6-8(9)11/h2-3,6,10,12-14H,4-5H2,1H3/t10-,11+/m1/s1
Definition date:	2011-07-24
Last modified:	2014-05-08
Identifier:	(3aS,8aR)-3a-methyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-ol

RFV

RFV
Name:	rifamycin SV
Formula:	C37 H49 N O12
SMILES:	O=C(OC4C(C)C(OC)C=COC3(Oc2c(c(O)c1c(O)c(cc(O)c1c2C3O)NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C4C)C)C)C)C
InChi:	InChI=1S/C37H49NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,35,40-45H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,35+,37-/m0/s1
Definition date:	2014-01-30
Last modified:	2014-05-02
Release date:	2014-05-07
Identifier:	(1R,2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-1,5,6,9,17,19-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-11-oxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate

CYC

CYC
Name:	PHYCOCYANOBILIN
Formula:	C33 H40 N4 O6
SMILES:	CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:	InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,19-20,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1
Definition date:	1999-07-08
Last modified:	2014-05-01
Identifier:	(3R,4R)-4-ethyl-3-methyl-5-methylenepyrrolidin-2-one

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