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RCH

RCH
Name:	N-tert-butyl-2-[2-[6,6-dimethyl-8-(methylsulfonylamino)-11-oxidanylidene-naphtho[2,3-b][1]benzofuran-3-yl]ethynyl]-6-methyl-pyridine-4-carboxamide
Formula:	C32 H31 N3 O5 S
SMILES:	Cc1cc(cc(n1)C#Cc2ccc3c(oc4c3C(=O)c5ccc(N[S](C)(=O)=O)cc5C4(C)C)c2)C(=O)NC(C)(C)C
InChi:	InChI=1S/C32H31N3O5S/c1-18-14-20(30(37)34-31(2,3)4)16-21(33-18)10-8-19-9-12-24-26(15-19)40-29-27(24)28(36)23-13-11-22(35-41(7,38)39)17-25(23)32(29,5)6/h9,11-17,35H,1-7H3,(H,34,37)
Definition date:	2016-12-06
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	~{N}-~{tert}-butyl-2-[2-[6,6-dimethyl-8-(methylsulfonylamino)-11-oxidanylidene-naphtho[2,3-b][1]benzofuran-3-yl]ethynyl]-6-methyl-pyridine-4-carboxamide

A0V

A0V
Name:	1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
Formula:	C4 H7 B N3 O7 P
SMILES:	C(B(OP(O)(O)=O)O)n1nnc(c1)C(O)=O
InChi:	InChI=1S/C4H7BN3O7P/c9-4(10)3-1-8(7-6-3)2-5(11)15-16(12,13)14/h1,11H,2H2,(H,9,10)(H2,12,13,14)
Definition date:	2017-07-05
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

A0Y

A0Y
Name:	phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]borinic acid
Formula:	C9 H10 B F3 N5 O7 P S
SMILES:	OB(CN[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn2)O[P](O)(O)=O
InChi:	InChI=1S/C9H10BF3N5O7PS/c11-9(12,13)6-3-5(8-15-17-18-16-8)1-2-7(6)27(23,24)14-4-10(19)25-26(20,21)22/h1-3,14,19H,4H2,(H2,20,21,22)(H,15,16,17,18)
Definition date:	2017-07-05
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]borinic acid

A1J

A1J
Name:	3-(5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl)benzoic acid
Formula:	C9 H13 B N O9 P S
SMILES:	c1ccc(CS(=O)(NCB(OP(O)(O)=O)O)=O)cc1C(O)=O
InChi:	InChI=1S/C9H13BNO9PS/c12-9(13)8-3-1-2-7(4-8)5-22(18,19)11-6-10(14)20-21(15,16)17/h1-4,11,14H,5-6H2,(H,12,13)(H2,15,16,17)
Definition date:	2017-07-05
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	3-(5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl)benzoic acid

A1M

A1M
Name:	phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methyl]borinic acid
Formula:	C8 H11 B N5 O7 P S
SMILES:	OB(CN[S](=O)(=O)c1ccc(cc1)c2[nH]nnn2)O[P](O)(O)=O
InChi:	InChI=1S/C8H11BN5O7PS/c15-9(21-22(16,17)18)5-10-23(19,20)7-3-1-6(2-4-7)8-11-13-14-12-8/h1-4,10,15H,5H2,(H2,16,17,18)(H,11,12,13,14)
Definition date:	2017-07-05
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methyl]borinic acid

7N4

7N4
Name:	{3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}borinic acid
Formula:	C13 H11 B Cl F O2
SMILES:	B(c1cc(c(cc1)OCc2ccccc2F)Cl)O
InChi:	InChI=1S/C13H11BClFO2/c15-11-7-10(14-17)5-6-13(11)18-8-9-3-1-2-4-12(9)16/h1-7,14,17H,8H2
Definition date:	2016-11-21
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	{3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}borinic acid

7N7

7N7
Name:	naphthalen-2-ylboronic acid
Formula:	C10 H9 B O2
SMILES:	c1c2c(cc(B(O)O)c1)cccc2
InChi:	InChI=1S/C10H9BO2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,12-13H
Definition date:	2016-11-21
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	naphthalen-2-ylboronic acid

7ND

7ND
Name:	(3-bromo-5-phenoxyphenyl)boronic acid
Formula:	C12 H10 B Br O3
SMILES:	Brc1cc(cc(c1)B(O)O)Oc2ccccc2
InChi:	InChI=1S/C12H10BBrO3/c14-10-6-9(13(15)16)7-12(8-10)17-11-4-2-1-3-5-11/h1-8,15-16H
Definition date:	2016-11-21
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	(3-bromo-5-phenoxyphenyl)boronic acid

7NJ

7NJ
Name:	(3-bromo-4-methylphenyl)boronic acid
Formula:	C7 H8 B Br O2
SMILES:	Brc1c(ccc(c1)B(O)O)C
InChi:	InChI=1S/C7H8BBrO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,1H3
Definition date:	2016-11-21
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	(3-bromo-4-methylphenyl)boronic acid

7NM

7NM
Name:	[3-(benzyloxy)-4-methylphenyl]borinic acid
Formula:	C14 H15 B O2
SMILES:	Cc2c(OCc1ccccc1)cc(cc2)BO
InChi:	InChI=1S/C14H15BO2/c1-11-7-8-13(15-16)9-14(11)17-10-12-5-3-2-4-6-12/h2-9,15-16H,10H2,1H3
Definition date:	2016-11-21
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	[3-(benzyloxy)-4-methylphenyl]borinic acid

7NS

7NS
Name:	[3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid
Formula:	C10 H13 B Br N O
SMILES:	Brc1cc(BO)cc(c1)N2CCCC2
InChi:	InChI=1S/C10H13BBrNO/c12-9-5-8(11-14)6-10(7-9)13-3-1-2-4-13/h5-7,11,14H,1-4H2
Definition date:	2016-11-21
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	[3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid

V0L

V0L
Name:	volitinib
Formula:	C17 H15 N9
SMILES:	C[CH](n1nnc2ncc(nc12)c3cnn(C)c3)c4ccc5nccn5c4
InChi:	InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1
Definition date:	2016-06-17
Last modified:	2017-11-24
Release date:	2017-11-29
Identifier:	3-[(1~{S})-1-imidazo[1,2-a]pyridin-6-ylethyl]-5-(1-methylpyrazol-4-yl)-[1,2,3]triazolo[4,5-b]pyrazine

DXV

DXV
Name:	2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
Formula:	C25 H22 N2 O2
SMILES:	C5CC(c4c(C(O)=O)ccc(c3c2cc(c1ccccc1)cnc2nc3)c4)CC5
InChi:	InChI=1S/C25H22N2O2/c28-25(29)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-27-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,26,27)(H,28,29)
Definition date:	2017-11-11
Last modified:	2017-11-24
Release date:	2017-11-29
Identifier:	2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid

8Y0

8Y0
Name:	(E)-N-[(3E)-2-oxo-16-(8-{6-[(trifluoroacetyl)amino]hexanoyl}-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl)hexadec-3-en-1-ylidene]glycine
Formula:	C41 H51 F3 N6 O5
SMILES:	OC(=O)CN=CC(=O)C=CCCCCCCCCCCCCn1nnc2c3ccccc3N(Cc4ccccc4c12)C(=O)CCCCCNC(=O)C(F)(F)F
InChi:	InChI=1S/C41H51F3N6O5/c42-41(43,44)40(55)46-26-18-11-13-25-36(52)49-30-31-20-14-15-22-33(31)39-38(34-23-16-17-24-35(34)49)47-48-50(39)27-19-10-8-6-4-2-1-3-5-7-9-12-21-32(51)28-45-29-37(53)54/h12,14-17,20-24,28H,1-11,13,18-19,25-27,29-30H2,(H,46,55)(H,53,54)/b21-12+,45-28+
Definition date:	2017-11-06
Last modified:	2017-11-17
Release date:	2017-11-22

G53

G53
Name:	methyl 2-{4-[{(2R,3S)-3-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}-1,3-oxazole-4-carboxylate
Formula:	C32 H39 N3 O10 S
SMILES:	c1(ccc(cc1)S(=O)(N(CC(O)C(NC(OC2COC3OCCC23)=O)Cc4ccccc4)CC(C)C)=O)c5occ(n5)C(=O)OC
InChi:	InChI=1S/C32H39N3O10S/c1-20(2)16-35(46(39,40)23-11-9-22(10-12-23)29-33-26(18-43-29)30(37)41-3)17-27(36)25(15-21-7-5-4-6-8-21)34-32(38)45-28-19-44-31-24(28)13-14-42-31/h4-12,18,20,24-25,27-28,31,36H,13-17,19H2,1-3H3,(H,34,38)/t24-,25-,27+,28-,31+/m0/s1
Definition date:	2017-09-28
Last modified:	2017-11-17
Release date:	2017-11-22
Identifier:	methyl 2-{4-[{(2R,3S)-3-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}-1,3-oxazole-4-carboxylate

C2V

C2V
Name:	N-[2-(dimethylamino)ethyl]-3-[6-(thiophen-2-yl)imidazo[1,2-b]pyridazin-3-yl]benzamide
Formula:	C21 H21 N5 O S
SMILES:	c2c(nn3c(c1cccc(C(=O)NCCN(C)C)c1)cnc3c2)c4sccc4
InChi:	InChI=1S/C21H21N5OS/c1-25(2)11-10-22-21(27)16-6-3-5-15(13-16)18-14-23-20-9-8-17(24-26(18)20)19-7-4-12-28-19/h3-9,12-14H,10-11H2,1-2H3,(H,22,27)
Definition date:	2017-09-11
Last modified:	2017-11-10
Release date:	2017-11-15
Identifier:	N-[2-(dimethylamino)ethyl]-3-[6-(thiophen-2-yl)imidazo[1,2-b]pyridazin-3-yl]benzamide

4N1

4N1
Name:	4-methoxy-1-(5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl)-3,5-dimethyl-2-(sulfanylmethyl)pyridin-1-ium
Formula:	C16 H19 N4 O2 S
SMILES:	c1(OC)nc2c(cc1)nc(n2)[n+]3c(c(c(OC)c(c3)C)C)CS
InChi:	InChI=1S/C16H18N4O2S/c1-9-7-20(12(8-23)10(2)14(9)22-4)16-17-11-5-6-13(21-3)18-15(11)19-16/h5-7H,8H2,1-4H3,(H-,17,18,19,23)/p+1
Definition date:	2016-04-01
Last modified:	2017-11-10
Release date:	2017-11-15
Identifier:	4-methoxy-1-(5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl)-3,5-dimethyl-2-(sulfanylmethyl)pyridin-1-ium

A5H

A5H
Name:	3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
Formula:	C11 H9 Cl N2 S
SMILES:	Clc1ccc(cc1)C2=CSC3=NCCN23
InChi:	InChI=1S/C11H9ClN2S/c12-9-3-1-8(2-4-9)10-7-15-11-13-5-6-14(10)11/h1-4,7H,5-6H2
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole

B4K

B4K
Name:	~{N}-[6-[3,4-bis(oxidanyl)phenyl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]ethanamide
Formula:	C14 H12 N4 O3
SMILES:	CC(=O)Nc1n[nH]c2nc(ccc12)c3ccc(O)c(O)c3
InChi:	InChI=1S/C14H12N4O3/c1-7(19)15-13-9-3-4-10(16-14(9)18-17-13)8-2-5-11(20)12(21)6-8/h2-6,20-21H,1H3,(H2,15,16,17,18,19)
Definition date:	2017-09-08
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	~{N}-[6-[3,4-bis(oxidanyl)phenyl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]ethanamide

A3H

A3H
Name:	4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
Formula:	C19 H16 N6
SMILES:	Cn1ccc(Nc2cc(c3cccc(C)c3)c4c([nH]cc4C#N)n2)n1
InChi:	InChI=1S/C19H16N6/c1-12-4-3-5-13(8-12)15-9-17(22-16-6-7-25(2)24-16)23-19-18(15)14(10-20)11-21-19/h3-9,11H,1-2H3,(H2,21,22,23,24)
Definition date:	2017-08-10
Last modified:	2017-10-20
Release date:	2017-10-25
Identifier:	4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile

A3K

A3K
Name:	6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
Formula:	C15 H12 N4
SMILES:	Cc1cccc(c1)c2cc(N)nc3[nH]cc(C#N)c23
InChi:	InChI=1S/C15H12N4/c1-9-3-2-4-10(5-9)12-6-13(17)19-15-14(12)11(7-16)8-18-15/h2-6,8H,1H3,(H3,17,18,19)
Definition date:	2017-08-10
Last modified:	2017-10-20
Release date:	2017-10-25
Identifier:	6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile

A3Q

A3Q
Name:	4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
Formula:	C14 H9 N3 O
SMILES:	Oc1cccc(c1)c2ccnc3[nH]cc(C#N)c23
InChi:	InChI=1S/C14H9N3O/c15-7-10-8-17-14-13(10)12(4-5-16-14)9-2-1-3-11(18)6-9/h1-6,8,18H,(H,16,17)
Definition date:	2017-08-10
Last modified:	2017-10-20
Release date:	2017-10-25
Identifier:	4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile

C7Y

C7Y
Name:	N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine
Formula:	C19 H20 N8
SMILES:	c1(nc2c(cc1)ncc2)C(C)Nc3nccc(n3)Nc5cc(C4CC4)nn5
InChi:	InChI=1S/C19H20N8/c1-11(13-4-5-14-15(23-13)6-8-20-14)22-19-21-9-7-17(25-19)24-18-10-16(26-27-18)12-2-3-12/h4-12,20H,2-3H2,1H3,(H3,21,22,24,25,26,27)/t11-/m0/s1
Definition date:	2017-09-18
Last modified:	2017-10-20
Release date:	2017-10-25
Identifier:	N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine

7O7

7O7
Name:	(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
Formula:	C33 H42 N4 O7 S2
SMILES:	c2(nc1ccc(cc1s2)S(N(CC(C)C)CC(C(Cc3ccccc3)NC(=O)OC5C6COC4C6CC5CO4)O)(=O)=O)NC7CC7
InChi:	InChI=1S/C33H42N4O7S2/c1-19(2)15-37(46(40,41)23-10-11-26-29(14-23)45-32(35-26)34-22-8-9-22)16-28(38)27(12-20-6-4-3-5-7-20)36-33(39)44-30-21-13-24-25(30)18-43-31(24)42-17-21/h3-7,10-11,14,19,21-22,24-25,27-28,30-31,38H,8-9,12-13,15-18H2,1-2H3,(H,34,35)(H,36,39)/t21-,24-,25-,27+,28-,30+,31+/m1/s1
Definition date:	2016-11-21
Last modified:	2017-10-13
Release date:	2017-10-18
Identifier:	(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate

7OA

7OA
Name:	(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
Formula:	C33 H40 F2 N4 O7 S2
SMILES:	c1c(cc(cc1F)F)CC(C(CN(CC(C)C)S(c2ccc3c(c2)sc(n3)NC4CC4)(=O)=O)O)NC(=O)OC5C7COC6C7CC5CO6
InChi:	InChI=1S/C33H40F2N4O7S2/c1-17(2)13-39(48(42,43)23-5-6-26-29(12-23)47-32(37-26)36-22-3-4-22)14-28(40)27(9-18-7-20(34)11-21(35)8-18)38-33(41)46-30-19-10-24-25(30)16-45-31(24)44-15-19/h5-8,11-12,17,19,22,24-25,27-28,30-31,40H,3-4,9-10,13-16H2,1-2H3,(H,36,37)(H,38,41)/t19-,24-,25-,27+,28-,30+,31+/m1/s1
Definition date:	2016-11-21
Last modified:	2017-10-13
Release date:	2017-10-18
Identifier:	(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

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