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54R

54R
Name:	N-(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)acetamide
Formula:	C18 H21 Cl N2 O
SMILES:	C(C)(NCCCNCc1ccc(c(c1)Cl)c2ccccc2)=O
InChi:	InChI=1S/C18H21ClN2O/c1-14(22)21-11-5-10-20-13-15-8-9-17(18(19)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,20H,5,10-11,13H2,1H3,(H,21,22)
Definition date:	2015-07-24
Last modified:	2016-11-25
Release date:	2016-11-30
Identifier:	N-(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)acetamide

551

551
Name:	methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-3-oxopropanoate
Formula:	C20 H23 Cl N2 O3
SMILES:	C(=O)(CC(=O)NCCCNCc1cc(c(cc1)c2ccccc2)Cl)OC
InChi:	InChI=1S/C20H23ClN2O3/c1-26-20(25)13-19(24)23-11-5-10-22-14-15-8-9-17(18(21)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,22H,5,10-11,13-14H2,1H3,(H,23,24)
Definition date:	2015-07-27
Last modified:	2016-11-25
Release date:	2016-11-30
Identifier:	methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-3-oxopropanoate

42K

42K
Name:	4-[(2Z)-2-(7-oxidanylidene-3,6-dihydropyrrolo[3,2-e]benzotriazol-8-ylidene)hydrazinyl]benzenesulfonamide
Formula:	C14 H11 N7 O3 S
SMILES:	N[S](=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc4[nH]nnc4c23)cc1
InChi:	InChI=1S/C14H11N7O3S/c15-25(23,24)8-3-1-7(2-4-8)17-19-13-11-9(16-14(13)22)5-6-10-12(11)20-21-18-10/h1-6,17H,(H2,15,23,24)(H,16,19,22)(H,18,20,21)
Definition date:	2012-06-15
Last modified:	2016-11-21
Identifier:	4-[(2Z)-2-(7-oxidanylidene-3,6-dihydropyrrolo[3,2-e]benzotriazol-8-ylidene)hydrazinyl]benzenesulfonamide

5Q6

5Q6
Name:	[2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone
Formula:	C18 H12 F N O4
SMILES:	Oc1cccc(c1O)C(=O)c2cccc(n2)c3cccc(O)c3F
InChi:	InChI=1S/C18H12FNO4/c19-16-10(4-1-8-14(16)21)12-6-3-7-13(20-12)17(23)11-5-2-9-15(22)18(11)24/h1-9,21-22,24H
Definition date:	2015-11-09
Last modified:	2016-11-18
Release date:	2016-11-23
Identifier:	[2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone

5QN

5QN
Name:	methyl 2-[2-(3,5-dihydro-2~{H}-pyrazin-4-yl)ethoxy]-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]benzoate
Formula:	C25 H29 N3 O6
SMILES:	CCOc1ccc(cc1NC(=O)c2ccc(OCCN3CCN=CC3)c(c2)C(=O)OC)C(C)=O
InChi:	InChI=1S/C25H29N3O6/c1-4-33-23-8-5-18(17(2)29)16-21(23)27-24(30)19-6-7-22(20(15-19)25(31)32-3)34-14-13-28-11-9-26-10-12-28/h5-9,15-16H,4,10-14H2,1-3H3,(H,27,30)
Definition date:	2015-11-10
Last modified:	2016-11-18
Release date:	2016-11-23
Identifier:	methyl 2-[2-(3,5-dihydro-2~{H}-pyrazin-4-yl)ethoxy]-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]benzoate

5QR

5QR
Name:	3-[(1-methyl-6-oxidanylidene-pyridin-3-yl)carbonylamino]benzoic acid
Formula:	C14 H12 N2 O4
SMILES:	CN1C=C(C=CC1=O)C(=O)Nc2cccc(c2)C(O)=O
InChi:	InChI=1S/C14H12N2O4/c1-16-8-10(5-6-12(16)17)13(18)15-11-4-2-3-9(7-11)14(19)20/h2-8H,1H3,(H,15,18)(H,19,20)
Definition date:	2015-11-11
Last modified:	2016-11-18
Release date:	2016-11-23
Identifier:	3-[(1-methyl-6-oxidanylidene-pyridin-3-yl)carbonylamino]benzoic acid

5QW

5QW
Name:	~{N}-[(2~{S})-2-morpholin-4-ylpropyl]-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzothiazepine-7-carboxamide
Formula:	C17 H23 N3 O3 S
SMILES:	C[CH](CNC(=O)c1ccc2SCCC(=O)Nc2c1)N3CCOCC3
InChi:	InChI=1S/C17H23N3O3S/c1-12(20-5-7-23-8-6-20)11-18-17(22)13-2-3-15-14(10-13)19-16(21)4-9-24-15/h2-3,10,12H,4-9,11H2,1H3,(H,18,22)(H,19,21)/t12-/m0/s1
Definition date:	2015-11-11
Last modified:	2016-11-18
Release date:	2016-11-23
Identifier:	~{N}-[(2~{S})-2-morpholin-4-ylpropyl]-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzothiazepine-7-carboxamide

TQL

TQL
Name:	4-[(E)-N-oxidanyl-C-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol
Formula:	C12 H10 N2 O3
SMILES:	ON=C(c1cccnc1)c2ccc(O)cc2O
InChi:	InChI=1S/C12H10N2O3/c15-9-3-4-10(11(16)6-9)12(14-17)8-2-1-5-13-7-8/h1-7,15-17H/b14-12+
Definition date:	2015-11-13
Last modified:	2016-11-18
Release date:	2016-11-23
Identifier:	4-[(E)-N-oxidanyl-C-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol

62E

62E
Name:	1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(6-{[6-(thiophen-2-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)urea
Formula:	C26 H28 N8 O S3
SMILES:	c3c2c(nc(NC(NCCC1CCN(CC1)CC)=O)s2)ccc3Sc5nnc6ccc(c4cccs4)nn56
InChi:	InChI=1S/C26H28N8OS3/c1-2-33-13-10-17(11-14-33)9-12-27-24(35)29-25-28-19-6-5-18(16-22(19)38-25)37-26-31-30-23-8-7-20(32-34(23)26)21-4-3-15-36-21/h3-8,15-17H,2,9-14H2,1H3,(H2,27,28,29,35)
Definition date:	2016-01-15
Last modified:	2016-11-18
Release date:	2016-11-23
Identifier:	1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(6-{[6-(thiophen-2-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)urea

63B

63B
Name:	methyl (6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1H-benzimidazol-2-yl)carbamate
Formula:	C20 H14 F N7 O2 S
SMILES:	n23c(ccc(c1ccc(F)cc1)n2)nnc3Sc4ccc5c(c4)nc(n5)NC(OC)=O
InChi:	InChI=1S/C20H14FN7O2S/c1-30-20(29)24-18-22-15-7-6-13(10-16(15)23-18)31-19-26-25-17-9-8-14(27-28(17)19)11-2-4-12(21)5-3-11/h2-10H,1H3,(H2,22,23,24,29)
Definition date:	2016-01-19
Last modified:	2016-11-18
Release date:	2016-11-23
Identifier:	methyl (6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1H-benzimidazol-2-yl)carbamate

63K

63K
Name:	1-(6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)-3-[2-(morpholin-4-yl)ethyl]urea
Formula:	C25 H23 F N8 O2 S2
SMILES:	c1cc(ccc1c3ccc2nnc(n2n3)Sc5ccc6nc(NC(NCCN4CCOCC4)=O)sc6c5)F
InChi:	InChI=1S/C25H23FN8O2S2/c26-17-3-1-16(2-4-17)19-7-8-22-30-31-25(34(22)32-19)37-18-5-6-20-21(15-18)38-24(28-20)29-23(35)27-9-10-33-11-13-36-14-12-33/h1-8,15H,9-14H2,(H2,27,28,29,35)
Definition date:	2016-01-20
Last modified:	2016-11-18
Release date:	2016-11-23
Identifier:	1-(6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)-3-[2-(morpholin-4-yl)ethyl]urea

65W

65W
Name:	2-methyl-2-[4-(naphthalen-1-yl)phenoxy]propanoic acid
Formula:	C20 H18 O3
SMILES:	O=C(C(C)(C)Oc1ccc(cc1)c3c2ccccc2ccc3)O
InChi:	InChI=1S/C20H18O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-13H,1-2H3,(H,21,22)
Definition date:	2016-02-02
Last modified:	2016-11-18
Release date:	2016-11-23
Identifier:	2-methyl-2-[4-(naphthalen-1-yl)phenoxy]propanoic acid

IQ5

IQ5
Name:	N-(2-AZANYL-6-METHYL-1,3-BENZOTHIAZOL-5-YL)ETHANAMIDE
Formula:	C10 H11 N3 O S
SMILES:	CC(=O)Nc1cc2nc(N)sc2cc1C
InChi:	InChI=1S/C10H11N3OS/c1-5-3-9-8(13-10(11)15-9)4-7(5)12-6(2)14/h3-4H,1-2H3,(H2,11,13)(H,12,14)
Definition date:	2015-11-13
Last modified:	2016-11-18
Release date:	2016-11-23
Identifier:	N-(2-azanyl-6-methyl-1,3-benzothiazol-5-yl)ethanamide

7DY

7DY
Name:	N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanamide
Formula:	C27 H25 Cl F3 N3 O2
SMILES:	c1cc(C(F)(F)F)cnc1OC(C)(C(NC(C)C(c2cc(C#N)ccc2)Cc3ccc(cc3)Cl)=O)C
InChi:	InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1
Definition date:	2016-10-12
Last modified:	2016-11-18
Release date:	2016-11-23
Identifier:	N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanamide

7H3

7H3
Name:	N-{3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydro-7aH-furo[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-bromopyridine-2-carboxamide
Formula:	C18 H16 Br F N4 O2 S
SMILES:	c4(Br)ccc(C(Nc3ccc(c(C12C(CSC(N)=N1)CCO2)c3)F)=O)nc4
InChi:	InChI=1S/C18H16BrFN4O2S/c19-11-1-4-15(22-8-11)16(25)23-12-2-3-14(20)13(7-12)18-10(5-6-26-18)9-27-17(21)24-18/h1-4,7-8,10H,5-6,9H2,(H2,21,24)(H,23,25)/t10-,18+/m0/s1
Definition date:	2016-10-24
Last modified:	2016-11-18
Release date:	2016-11-23
Identifier:	N-{3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydro-7aH-furo[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-bromopyridine-2-carboxamide

9RB

9RB
Name:	(2E)-N-hydroxy-3-{4-[(E)-(1,3,5-trimethyl-1H-pyrazol-4-yl)diazenyl]phenyl}prop-2-enamide
Formula:	C15 H17 N5 O2
SMILES:	Cn1nc(C)c(N=Nc2ccc(C=CC(=O)NO)cc2)c1C
InChi:	InChI=1S/C15H17N5O2/c1-10-15(11(2)20(3)18-10)17-16-13-7-4-12(5-8-13)6-9-14(21)19-22/h4-9,22H,1-3H3,(H,19,21)/b9-6+,17-16+
Definition date:	2016-03-23
Last modified:	2016-11-18
Release date:	2016-11-23
Identifier:	(~{E})-~{N}-oxidanyl-3-[4-[(~{E})-(1,3,5-trimethylpyrazol-4-yl)diazenyl]phenyl]prop-2-enamide

C65

C65
Name:	(2E)-N-hydroxy-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-enamide
Formula:	C15 H13 N3 O2
SMILES:	c1cccc(c1)N=Nc2ccc(cc2)C=CC(NO)=O
InChi:	InChI=1S/C15H13N3O2/c19-15(18-20)11-8-12-6-9-14(10-7-12)17-16-13-4-2-1-3-5-13/h1-11,20H,(H,18,19)/b11-8+,17-16+
Definition date:	2016-05-04
Last modified:	2016-11-18
Release date:	2016-11-23
Identifier:	(2E)-N-hydroxy-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-enamide

IEE

IEE
Name:	6-CHLORO-4-N-[(4-METHYLPHENYL)METHYL]PYRIMIDINE- 2,4-DIAMINE
Formula:	C12 H13 Cl N4
SMILES:	Cc1ccc(CNc2cc(Cl)nc(N)n2)cc1
InChi:	InChI=1S/C12H13ClN4/c1-8-2-4-9(5-3-8)7-15-11-6-10(13)16-12(14)17-11/h2-6H,7H2,1H3,(H3,14,15,16,17)
Definition date:	2015-11-13
Last modified:	2016-11-18
Release date:	2016-11-23
Identifier:	6-chloranyl-N4-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine

IGU

IGU
Name:	2'-DEOXYISOGUANINE-5'-MONOPHOSPHATE
Formula:	C10 H14 N5 O7 P
SMILES:	P(=O)(O)(O)OCC1OC(CC1O)N2C=NC3=C(N)NC(=O)N=C23
InChi:	InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
Definition date:	1999-07-08
Last modified:	2016-11-16
Identifier:	2'-deoxy-2-oxo-2-hydroadenosine 5'-(dihydrogen phosphate)

0UH

0UH
Name:	2'-deoxy-2-oxoadenosine 5'-(dihydrogen phosphate)
Formula:	C10 H14 N5 O7 P
SMILES:	P(OCC1OC(CC1O)N2C=3C(N=C2)=C(NC(=O)N=3)N)(O)(=O)O
InChi:	InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
Definition date:	2012-06-18
Last modified:	2016-11-16
Identifier:	2'-deoxy-2-oxo-2-hydroadenosine 5'-(dihydrogen phosphate)

5P4

5P4
Name:	propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate
Formula:	C20 H24 N2 O4
SMILES:	CC(C)OC(=O)N[CH]1C[CH](C)N(C(C)=O)c2ccc(cc12)c3occc3
InChi:	InChI=1S/C20H24N2O4/c1-12(2)26-20(24)21-17-10-13(3)22(14(4)23)18-8-7-15(11-16(17)18)19-6-5-9-25-19/h5-9,11-13,17H,10H2,1-4H3,(H,21,24)/t13-,17+/m0/s1
Definition date:	2015-11-03
Last modified:	2016-11-11
Release date:	2016-11-16
Identifier:	propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate

5QS

5QS
Name:	1-[[4-(cyclopropylmethyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]pyrimidin-2-yl]amino]-2-methyl-propan-2-ol
Formula:	C21 H25 N7 O
SMILES:	CC(C)(O)CNc1ncc(c(CC2CC2)n1)c3ccnc(Nc4ccncc4)n3
InChi:	InChI=1S/C21H25N7O/c1-21(2,29)13-25-19-24-12-16(18(28-19)11-14-3-4-14)17-7-10-23-20(27-17)26-15-5-8-22-9-6-15/h5-10,12,14,29H,3-4,11,13H2,1-2H3,(H,24,25,28)(H,22,23,26,27)
Definition date:	2015-11-11
Last modified:	2016-11-11
Release date:	2016-11-16
Identifier:	1-[[4-(cyclopropylmethyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]pyrimidin-2-yl]amino]-2-methyl-propan-2-ol

WAQ

WAQ
Name:	PIMELOYL-AMP
Formula:	C17 H24 N5 O10 P
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)CCCCCC(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C17H24N5O10P/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(27)13(26)9(31-17)6-30-33(28,29)32-11(25)5-3-1-2-4-10(23)24/h7-9,13-14,17,26-27H,1-6H2,(H,23,24)(H,28,29)(H2,18,19,20)/t9-,13-,14-,17-/m1/s1
Definition date:	2015-10-28
Last modified:	2016-11-11
Release date:	2016-11-16
Identifier:	7-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-7-oxidanylidene-heptanoic acid

6UX

6UX
Name:	1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea
Formula:	C25 H22 F3 N7 O4 S
SMILES:	CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c3ccnc(Nc4cccc(c4)[S](N)(=O)=O)n3
InChi:	InChI=1S/C25H22F3N7O4S/c1-35(22-13-14-30-23(34-22)31-18-3-2-4-21(15-18)40(29,37)38)19-9-5-16(6-10-19)32-24(36)33-17-7-11-20(12-8-17)39-25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36)
Definition date:	2016-06-29
Last modified:	2016-11-11
Release date:	2016-11-16
Identifier:	1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea

6UY

6UY
Name:	[(1~{R})-2-[(4-fluorophenyl)amino]-2-oxidanylidene-1-phenyl-ethyl] 3-azanylpyrazine-2-carboxylate
Formula:	C19 H15 F N4 O3
SMILES:	Nc1nccnc1C(=O)O[CH](C(=O)Nc2ccc(F)cc2)c3ccccc3
InChi:	InChI=1S/C19H15FN4O3/c20-13-6-8-14(9-7-13)24-18(25)16(12-4-2-1-3-5-12)27-19(26)15-17(21)23-11-10-22-15/h1-11,16H,(H2,21,23)(H,24,25)/t16-/m1/s1
Definition date:	2016-06-29
Last modified:	2016-11-11
Release date:	2016-11-16
Identifier:	[(1~{R})-2-[(4-fluorophenyl)amino]-2-oxidanylidene-1-phenyl-ethyl] 3-azanylpyrazine-2-carboxylate

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