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43V

43V
Name:	N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide
Formula:	C25 H20 Cl2 N2 O3 S2
SMILES:	O=C(Nc2nc(c1cc(Cl)ccc1Cl)c(s2)c3ccccc3)Cc4ccc(cc4)S(=O)(=O)CC
InChi:	InChI=1S/C25H20Cl2N2O3S2/c1-2-34(31,32)19-11-8-16(9-12-19)14-22(30)28-25-29-23(20-15-18(26)10-13-21(20)27)24(33-25)17-6-4-3-5-7-17/h3-13,15H,2,14H2,1H3,(H,28,29,30)
Definition date:	2015-02-03
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide

467

467
Name:	N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)-D-alaninamide
Formula:	C17 H15 Cl F4 N6 O
SMILES:	Fc1c(nc(nc1)c3c2cc(Cl)cnc2nc3)NC(C)(C)C(NCC(F)(F)F)=O
InChi:	InChI=1S/C17H15ClF4N6O/c1-16(2,15(29)26-7-17(20,21)22)28-14-11(19)6-25-13(27-14)10-5-24-12-9(10)3-8(18)4-23-12/h3-6H,7H2,1-2H3,(H,23,24)(H,26,29)(H,25,27,28)
Definition date:	2015-03-20
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)-D-alaninamide

EL1

EL1
Name:	3-({(3R)-1-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}oxy)-N-methyl-2'-[(methylsulfonyl)amino]biphenyl-4-carboxamide
Formula:	C24 H24 Br N3 O5 S2
SMILES:	CNC(=O)c1ccc(cc1OC2CCN(C2)C(=O)c3ccc(s3)Br)c4ccccc4NS(=O)(C)=O
InChi:	InChI=1S/C24H24BrN3O5S2/c1-26-23(29)18-8-7-15(17-5-3-4-6-19(17)27-35(2,31)32)13-20(18)33-16-11-12-28(14-16)24(30)21-9-10-22(25)34-21/h3-10,13,16,27H,11-12,14H2,1-2H3,(H,26,29)/t16-/m1/s1
Definition date:	2015-07-23
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	3-({(3R)-1-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}oxy)-N-methyl-2'-[(methylsulfonyl)amino]biphenyl-4-carboxamide

4VD

4VD
Name:	N-[5-({[(3-fluorophenyl)carbamoyl]amino}methyl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
Formula:	C23 H20 F N5 O2
SMILES:	Cc2ccc(CNC(=O)Nc1cccc(c1)F)cc2NC(=O)c4n3c(cccc3)nc4
InChi:	InChI=1S/C23H20FN5O2/c1-15-8-9-16(13-26-23(31)27-18-6-4-5-17(24)12-18)11-19(15)28-22(30)20-14-25-21-7-2-3-10-29(20)21/h2-12,14H,13H2,1H3,(H,28,30)(H2,26,27,31)
Definition date:	2015-06-05
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	N-[5-({[(3-fluorophenyl)carbamoyl]amino}methyl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide

4WJ

4WJ
Name:	4-(4-bromo-1H-pyrazol-1-yl)piperidinium
Formula:	C8 H13 Br N3
SMILES:	c1(cnn(c1)C2CC[NH2+]CC2)Br
InChi:	InChI=1S/C8H12BrN3/c9-7-5-11-12(6-7)8-1-3-10-4-2-8/h5-6,8,10H,1-4H2/p+1
Definition date:	2015-06-12
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	4-(4-bromo-1H-pyrazol-1-yl)piperidinium

4WK

4WK
Name:	(2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium
Formula:	C8 H18 N3 O2
SMILES:	CC(C)C(C(=O)N)NC(C([NH3+])C)=O
InChi:	InChI=1S/C8H17N3O2/c1-4(2)6(7(10)12)11-8(13)5(3)9/h4-6H,9H2,1-3H3,(H2,10,12)(H,11,13)/p+1/t5-,6-/m0/s1
Definition date:	2015-06-12
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	(2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium

4XE

4XE
Name:	4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium
Formula:	C11 H22 N3 O
SMILES:	C(=O)(CN1CC[NH2+]CC1)N2CCCCC2
InChi:	InChI=1S/C11H21N3O/c15-11(14-6-2-1-3-7-14)10-13-8-4-12-5-9-13/h12H,1-10H2/p+1
Definition date:	2015-06-17
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium

4XF

4XF
Name:	(2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium
Formula:	C8 H13 N4 O
SMILES:	CC([NH3+])C(=O)Nc1cccc(n1)N
InChi:	InChI=1S/C8H12N4O/c1-5(9)8(13)12-7-4-2-3-6(10)11-7/h2-5H,9H2,1H3,(H3,10,11,12,13)/p+1/t5-/m0/s1
Definition date:	2015-06-17
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	(2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium

4YC

4YC
Name:	(2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
Formula:	C17 H25 Cl N3 O
SMILES:	CC1[NH2+]CCN(C1)CC(=O)N2c3c(C(C2)(C)C)ccc(Cl)c3
InChi:	InChI=1S/C17H24ClN3O/c1-12-9-20(7-6-19-12)10-16(22)21-11-17(2,3)14-5-4-13(18)8-15(14)21/h4-5,8,12,19H,6-7,9-11H2,1-3H3/p+1/t12-/m1/s1
Definition date:	2015-06-24
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	(2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium

4YD

4YD
Name:	(2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium
Formula:	C11 H22 N3 O
SMILES:	CC1[NH2+]CCN(C1)CC(=O)N2CCCC2
InChi:	InChI=1S/C11H21N3O/c1-10-8-13(7-4-12-10)9-11(15)14-5-2-3-6-14/h10,12H,2-9H2,1H3/p+1/t10-/m1/s1
Definition date:	2015-06-24
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	(2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium

4YE

4YE
Name:	(2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
Formula:	C15 H22 N3 O
SMILES:	CC1[NH2+]CCN(C1)CC(=O)N2c3c(CC2)cccc3
InChi:	InChI=1S/C15H21N3O/c1-12-10-17(9-7-16-12)11-15(19)18-8-6-13-4-2-3-5-14(13)18/h2-5,12,16H,6-11H2,1H3/p+1/t12-/m1/s1
Definition date:	2015-06-24
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	(2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium

4YF

4YF
Name:	(2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
Formula:	C14 H20 Cl N4 O
SMILES:	CC1[NH2+]CCN(C1)CC(=O)N3CCc2c3cc(Cl)nc2
InChi:	InChI=1S/C14H19ClN4O/c1-10-8-18(5-3-16-10)9-14(20)19-4-2-11-7-17-13(15)6-12(11)19/h6-7,10,16H,2-5,8-9H2,1H3/p+1/t10-/m1/s1
Definition date:	2015-06-24
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	(2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium

4YL

4YL
Name:	(2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium
Formula:	C18 H28 Cl N4 O2
SMILES:	COCC3C[NH2+]C(C)CN3CC(=O)N2CC(c1c2cc(Cl)nc1)(C)C
InChi:	InChI=1S/C18H27ClN4O2/c1-12-8-22(13(6-20-12)10-25-4)9-17(24)23-11-18(2,3)14-7-21-16(19)5-15(14)23/h5,7,12-13,20H,6,8-11H2,1-4H3/p+1/t12-,13-/m1/s1
Definition date:	2015-06-25
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	(2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium

4YN

4YN
Name:	(2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium
Formula:	C25 H35 N4 O2
SMILES:	COCC4C[NH2+]C(C)CN4CC(=O)N3CC(c2c3cc(Cc1ccccc1)nc2)(C)C
InChi:	InChI=1S/C25H34N4O2/c1-18-14-28(21(12-26-18)16-31-4)15-24(30)29-17-25(2,3)22-13-27-20(11-23(22)29)10-19-8-6-5-7-9-19/h5-9,11,13,18,21,26H,10,12,14-17H2,1-4H3/p+1/t18-,21-/m1/s1
Definition date:	2015-06-25
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	(2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium

50N

50N
Name:	(1S)-1-(6-amino-2-hydroxy-5-nitropyridin-3-yl)-1,4-anhydro-5-O-phosphono-D-ribitol
Formula:	C10 H14 N3 O10 P
SMILES:	P(O)(OCC1OC(C(C1O)O)c2c(O)nc(c(c2)[N+]([O-])=O)N)(O)=O
InChi:	InChI=1S/C10H14N3O10P/c11-9-4(13(17)18)1-3(10(16)12-9)8-7(15)6(14)5(23-8)2-22-24(19,20)21/h1,5-8,14-15H,2H2,(H3,11,12,16)(H2,19,20,21)/t5-,6-,7-,8+/m1/s1
Definition date:	2015-07-08
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	(1S)-1-(6-amino-2-hydroxy-5-nitropyridin-3-yl)-1,4-anhydro-5-O-phosphono-D-ribitol

51D

51D
Name:	3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile
Formula:	C14 H7 Cl F N5
SMILES:	c1(c(cc(cc1Cl)C#N)c2ncnc(c2)n3cccn3)F
InChi:	InChI=1S/C14H7ClFN5/c15-11-5-9(7-17)4-10(14(11)16)12-6-13(19-8-18-12)21-3-1-2-20-21/h1-6,8H
Definition date:	2015-07-09
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile

51E

51E
Name:	3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile
Formula:	C16 H8 Cl F N4
SMILES:	c1c(cc(cc1Cl)C#N)c2ncnc(c2)c3ccc(cn3)F
InChi:	InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H
Definition date:	2015-07-09
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile

53K

53K
Name:	2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol
Formula:	C22 H19 N3 O2
SMILES:	n2(cc(c1ccccc1)nn2)Cc3ccc(c(c3)O)Oc4ccccc4C
InChi:	InChI=1S/C22H19N3O2/c1-16-7-5-6-10-21(16)27-22-12-11-17(13-20(22)26)14-25-15-19(23-24-25)18-8-3-2-4-9-18/h2-13,15,26H,14H2,1H3
Definition date:	2015-07-21
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol

54O

54O
Name:	3-hydroxypropane-1-sulfonic acid
Formula:	C3 H8 O4 S
SMILES:	C(CS(=O)(O)=O)CO
InChi:	InChI=1S/C3H8O4S/c4-2-1-3-8(5,6)7/h4H,1-3H2,(H,5,6,7)
Definition date:	2015-07-23
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	3-hydroxypropane-1-sulfonic acid

56H

56H
Name:	N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide
Formula:	C17 H24 N4 O2 S2
SMILES:	C(Nc2ncc(SCc1oc(cn1)C(C)(C)C)s2)(C3CCNCC3)=O
InChi:	InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)
Definition date:	2015-08-04
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide

4FS

4FS
Name:	quinolin-3-amine
Formula:	C9 H8 N2
SMILES:	c2c(N)cc1ccccc1n2
InChi:	InChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2
Definition date:	2015-03-17
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	quinolin-3-amine

4HR

4HR
Name:	(2-bromophenyl)methanol
Formula:	C7 H7 Br O
SMILES:	c1(CO)ccccc1Br
InChi:	InChI=1S/C7H7BrO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
Definition date:	2015-03-19
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	(2-bromophenyl)methanol

4HU

4HU
Name:	(6-bromopyridin-2-yl)methanol
Formula:	C6 H6 Br N O
SMILES:	c1(cccc(Br)n1)CO
InChi:	InChI=1S/C6H6BrNO/c7-6-3-1-2-5(4-9)8-6/h1-3,9H,4H2
Definition date:	2015-03-19
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	(6-bromopyridin-2-yl)methanol

4HW

4HW
Name:	N~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1H-1,2,4-triazole-3,5-diamine
Formula:	C18 H16 N8
SMILES:	c1cc(ccc1)Nc2cc(ncn2)n3c(N)nc(n3)Nc4ccccc4
InChi:	InChI=1S/C18H16N8/c19-17-24-18(23-14-9-5-2-6-10-14)25-26(17)16-11-15(20-12-21-16)22-13-7-3-1-4-8-13/h1-12H,(H,20,21,22)(H3,19,23,24,25)
Definition date:	2015-03-20
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	N~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1H-1,2,4-triazole-3,5-diamine

4HZ

4HZ
Name:	N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide
Formula:	C16 H13 Cl F4 N6 O
SMILES:	C(Nc1c(F)cnc(n1)c2cnc3c2cc(cn3)Cl)(C)C(NCC(F)(F)F)=O
InChi:	InChI=1S/C16H13ClF4N6O/c1-7(15(28)25-6-16(19,20)21)26-14-11(18)5-24-13(27-14)10-4-23-12-9(10)2-8(17)3-22-12/h2-5,7H,6H2,1H3,(H,22,23)(H,25,28)(H,24,26,27)/t7-/m0/s1
Definition date:	2015-03-20
Last modified:	2015-08-07
Release date:	2015-08-12
Identifier:	N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide

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