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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

8WR

8WR
Name:	(3Z,6Z)-3-[(4-tert-butyl-1H-imidazol-5-yl)methylidene]-6-[[3-(phenylcarbonyl)phenyl]methylidene]piperazine-2,5-dione
Formula:	C26 H24 N4 O3
SMILES:	CC(C)(C)c1nc[nH]c1C=C2NC(=O)C(NC2=O)=Cc3cccc(c3)C(=O)c4ccccc4
InChi:	InChI=1S/C26H24N4O3/c1-26(2,3)23-19(27-15-28-23)14-21-25(33)29-20(24(32)30-21)13-16-8-7-11-18(12-16)22(31)17-9-5-4-6-10-17/h4-15H,1-3H3,(H,27,28)(H,29,33)(H,30,32)/b20-13-,21-14-
Definition date:	2017-10-19
Last modified:	2017-11-10
Release date:	2017-11-15
Identifier:	(3~{Z},6~{Z})-3-[(4-~{tert}-butyl-1~{H}-imidazol-5-yl)methylidene]-6-[[3-(phenylcarbonyl)phenyl]methylidene]piperazine-2,5-dione

8YE

8YE
Name:	[1-(2-hydroxyethyl)pyrrolo[3,4-c]pyrazol-5-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
Formula:	C14 H16 N4 O3
SMILES:	CCCc1onc(c1)C(=O)n2cc3cnn(CCO)c3c2
InChi:	InChI=1S/C14H16N4O3/c1-2-3-11-6-12(16-21-11)14(20)17-8-10-7-15-18(4-5-19)13(10)9-17/h6-9,19H,2-5H2,1H3
Definition date:	2017-03-24
Last modified:	2017-11-10
Release date:	2017-11-15
Identifier:	[1-(2-hydroxyethyl)pyrrolo[3,4-c]pyrazol-5-yl]-(5-propyl-1,2-oxazol-3-yl)methanone

8YH

8YH
Name:	~{N}-butyl-4-methyl-piperidine-1-carboxamide
Formula:	C11 H22 N2 O
SMILES:	CCCCNC(=O)N1CCC(C)CC1
InChi:	InChI=1S/C11H22N2O/c1-3-4-7-12-11(14)13-8-5-10(2)6-9-13/h10H,3-9H2,1-2H3,(H,12,14)
Definition date:	2017-03-24
Last modified:	2017-11-10
Release date:	2017-11-15
Identifier:	~{N}-butyl-4-methyl-piperidine-1-carboxamide

8YT

8YT
Name:	1-[3-[5-[(1~{R},2~{R})-2-methylcyclopropyl]furan-2-yl]propanoyl]piperidine-4-carboxamide
Formula:	C17 H24 N2 O3
SMILES:	C[CH]1C[CH]1c2oc(CCC(=O)N3CCC(CC3)C(N)=O)cc2
InChi:	InChI=1S/C17H24N2O3/c1-11-10-14(11)15-4-2-13(22-15)3-5-16(20)19-8-6-12(7-9-19)17(18)21/h2,4,11-12,14H,3,5-10H2,1H3,(H2,18,21)/t11-,14-/m1/s1
Definition date:	2017-03-27
Last modified:	2017-11-10
Release date:	2017-11-15
Identifier:	1-[3-[5-[(1~{R},2~{R})-2-methylcyclopropyl]furan-2-yl]propanoyl]piperidine-4-carboxamide

8YW

8YW
Name:	~{N}-[(2~{R})-2-(4-nitrophenyl)-2-oxidanyl-ethyl]-1,3-benzodioxole-5-carboxamide
Formula:	C16 H14 N2 O6
SMILES:	O[CH](CNC(=O)c1ccc2OCOc2c1)c3ccc(cc3)[N+]([O-])=O
InChi:	InChI=1S/C16H14N2O6/c19-13(10-1-4-12(5-2-10)18(21)22)8-17-16(20)11-3-6-14-15(7-11)24-9-23-14/h1-7,13,19H,8-9H2,(H,17,20)/t13-/m0/s1
Definition date:	2017-03-27
Last modified:	2017-11-10
Release date:	2017-11-15
Identifier:	~{N}-[(2~{R})-2-(4-nitrophenyl)-2-oxidanyl-ethyl]-1,3-benzodioxole-5-carboxamide

AO4

AO4
Name:	2-chloropyridine-4-carboxylic acid
Formula:	C6 H4 Cl N O2
SMILES:	C(c1ccnc(c1)Cl)(O)=O
InChi:	InChI=1S/C6H4ClNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)
Definition date:	2017-07-20
Last modified:	2017-11-10
Release date:	2017-11-15
Identifier:	2-chloropyridine-4-carboxylic acid

8EN

8EN
Name:	~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide
Formula:	C24 H19 F3 N4 O2
SMILES:	CC(=O)Nc1cn2cc(ccc2n1)c3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C
InChi:	InChI=1S/C24H19F3N4O2/c1-14-6-8-19(29-23(33)16-4-3-5-18(10-16)24(25,26)27)11-20(14)17-7-9-22-30-21(28-15(2)32)13-31(22)12-17/h3-13H,1-2H3,(H,28,32)(H,29,33)
Definition date:	2017-01-30
Last modified:	2017-11-10
Release date:	2017-11-15
Identifier:	~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide

9GB

9GB
Name:	[(~{E})-3-methylhex-2-enyl] dihydrogen phosphate
Formula:	C7 H15 O4 P
SMILES:	CCCC(C)=CCO[P](O)(O)=O
InChi:	InChI=1S/C7H15O4P/c1-3-4-7(2)5-6-11-12(8,9)10/h5H,3-4,6H2,1-2H3,(H2,8,9,10)/b7-5+
Definition date:	2017-05-18
Last modified:	2017-11-10
Release date:	2017-11-15
Identifier:	[(~{E})-3-methylhex-2-enyl] dihydrogen phosphate

9GE

9GE
Name:	(~{E})-13-methyltetradec-2-enoic acid
Formula:	C15 H28 O2
SMILES:	CC(C)CCCCCCCCCC=CC(O)=O
InChi:	InChI=1S/C15H28O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h11,13-14H,3-10,12H2,1-2H3,(H,16,17)/b13-11+
Definition date:	2017-05-18
Last modified:	2017-11-10
Release date:	2017-11-15
Identifier:	(~{E})-13-methyltetradec-2-enoic acid

DJS

DJS
Name:	2-{[(2S)-butan-2-yl]amino}-N-{(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl}-6-(methylsulfonyl)pyridine-4-carboxamide
Formula:	C24 H34 N4 O4 S
SMILES:	c3(S(C)(=O)=O)cc(C(NC(C(C1NCCC1)O)Cc2ccccc2)=O)cc(n3)NC(CC)C
InChi:	InChI=1S/C24H34N4O4S/c1-4-16(2)26-21-14-18(15-22(28-21)33(3,31)32)24(30)27-20(13-17-9-6-5-7-10-17)23(29)19-11-8-12-25-19/h5-7,9-10,14-16,19-20,23,25,29H,4,8,11-13H2,1-3H3,(H,26,28)(H,27,30)/t16-,19+,20-,23+/m0/s1
Definition date:	2017-10-28
Last modified:	2017-11-10
Release date:	2017-11-15
Identifier:	2-{[(2S)-butan-2-yl]amino}-N-{(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl}-6-(methylsulfonyl)pyridine-4-carboxamide

DJV

DJV
Name:	N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide
Formula:	C22 H32 F2 N2 O3
SMILES:	O=C(NC(Cc1cc(cc(c1)F)F)C(O)C2NCC(C2)OCC3CCCCC3)C
InChi:	InChI=1S/C22H32F2N2O3/c1-14(27)26-21(9-16-7-17(23)10-18(24)8-16)22(28)20-11-19(12-25-20)29-13-15-5-3-2-4-6-15/h7-8,10,15,19-22,25,28H,2-6,9,11-13H2,1H3,(H,26,27)/t19-,20-,21+,22-/m1/s1
Definition date:	2017-10-28
Last modified:	2017-11-10
Release date:	2017-11-15
Identifier:	N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide

DK7

DK7
Name:	N-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide
Formula:	C22 H32 F2 N2 O4
SMILES:	c3(cc(CC(C(O)C2NCC(OCC1CCCCC1)OC2)NC(C)=O)cc(c3)F)F
InChi:	InChI=1S/C22H32F2N2O4/c1-14(27)26-19(9-16-7-17(23)10-18(24)8-16)22(28)20-13-30-21(11-25-20)29-12-15-5-3-2-4-6-15/h7-8,10,15,19-22,25,28H,2-6,9,11-13H2,1H3,(H,26,27)/t19-,20+,21+,22-/m0/s1
Definition date:	2017-10-30
Last modified:	2017-11-10
Release date:	2017-11-15
Identifier:	N-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide

DKJ

DKJ
Name:	N-{(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl}acetamide
Formula:	C21 H32 F2 N2 O4
SMILES:	O=C(C)NC(Cc1cc(cc(c1)F)F)C(C2NC(C)C(OC2)OCC(C)(C)C)O
InChi:	InChI=1S/C21H32F2N2O4/c1-12-20(29-11-21(3,4)5)28-10-18(24-12)19(27)17(25-13(2)26)8-14-6-15(22)9-16(23)7-14/h6-7,9,12,17-20,24,27H,8,10-11H2,1-5H3,(H,25,26)/t12-,17-,18+,19-,20-/m0/s1
Definition date:	2017-10-30
Last modified:	2017-11-10
Release date:	2017-11-15
Identifier:	N-{(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl}acetamide

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

J57

J57
Name:	(~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid
Formula:	C18 H18 O3
SMILES:	CC(C)c1cccc(c1)c2cc(C=CC(O)=O)ccc2O
InChi:	InChI=1S/C18H18O3/c1-12(2)14-4-3-5-15(11-14)16-10-13(6-8-17(16)19)7-9-18(20)21/h3-12,19H,1-2H3,(H,20,21)/b9-7+
Definition date:	2016-12-06
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	(~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid

7O0

7O0
Name:	(~{E})-3-[4-oxidanyl-3-[3-(phenylmethyl)phenyl]phenyl]prop-2-enoic acid
Formula:	C22 H18 O3
SMILES:	OC(=O)C=Cc1ccc(O)c(c1)c2cccc(Cc3ccccc3)c2
InChi:	InChI=1S/C22H18O3/c23-21-11-9-17(10-12-22(24)25)15-20(21)19-8-4-7-18(14-19)13-16-5-2-1-3-6-16/h1-12,14-15,23H,13H2,(H,24,25)/b12-10+
Definition date:	2016-11-30
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	(~{E})-3-[4-oxidanyl-3-[3-(phenylmethyl)phenyl]phenyl]prop-2-enoic acid

NNE

NNE
Name:	N,N'-(butane-1,4-diyl)bis{2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide}
Formula:	C30 H32 Cl4 N2 O6
SMILES:	C=C(/C(c1ccc(c(c1Cl)Cl)OCC(=O)NCCCCNC(COc2ccc(c(c2Cl)Cl)C(=O)/C(CC)=C)=O)=O)CC
InChi:	InChI=1S/C30H32Cl4N2O6/c1-5-17(3)29(39)19-9-11-21(27(33)25(19)31)41-15-23(37)35-13-7-8-14-36-24(38)16-42-22-12-10-20(26(32)28(22)34)30(40)18(4)6-2/h9-12H,3-8,13-16H2,1-2H3,(H,35,37)(H,36,38)
Definition date:	2016-08-19
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	N,N'-(butane-1,4-diyl)bis{2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide}

C81

C81
Name:	(4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one
Formula:	C23 H22 F4 N6 O2
SMILES:	c2(nccc(N1C(OCC1C(F)C)=O)n2)NC(c4ncc(c3ccnc(c3)C(F)(F)F)c(C)c4)C
InChi:	InChI=1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32)/t13-,14-,18+/m0/s1
Definition date:	2017-09-18
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	(4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one

BUV

BUV
Name:	4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid
Formula:	C28 H23 Cl N6 O4
SMILES:	OC(=O)c1ccc(NC(=O)[CH]2[CH](CCN2C(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5ccccc5)cc1
InChi:	InChI=1S/C28H23ClN6O4/c29-21-9-12-24(35-17-30-32-33-35)20(16-21)8-13-25(36)34-15-14-23(18-4-2-1-3-5-18)26(34)27(37)31-22-10-6-19(7-11-22)28(38)39/h1-13,16-17,23,26H,14-15H2,(H,31,37)(H,38,39)/b13-8+/t23-,26+/m1/s1
Definition date:	2017-08-25
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid

BUY

BUY
Name:	4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid
Formula:	C27 H21 Cl N6 O4
SMILES:	OC(=O)c1ccc(NC(=O)[CH]2N(CCc3ccccc23)C(=O)C=Cc4cc(Cl)ccc4n5cnnn5)cc1
InChi:	InChI=1S/C27H21ClN6O4/c28-20-8-11-23(34-16-29-31-32-34)19(15-20)7-12-24(35)33-14-13-17-3-1-2-4-22(17)25(33)26(36)30-21-9-5-18(6-10-21)27(37)38/h1-12,15-16,25H,13-14H2,(H,30,36)(H,37,38)/b12-7+/t25-/m0/s1
Definition date:	2017-08-25
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid

BVJ

BVJ
Name:	methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate
Formula:	C28 H23 Cl F N7 O4
SMILES:	COC(=O)Nc1ccc(NC(=O)[CH]2N(CCc3ccccc23)C(=O)C=Cc4c(F)c(Cl)ccc4n5cnnn5)cc1
InChi:	InChI=1S/C28H23ClFN7O4/c1-41-28(40)33-19-8-6-18(7-9-19)32-27(39)26-20-5-3-2-4-17(20)14-15-36(26)24(38)13-10-21-23(37-16-31-34-35-37)12-11-22(29)25(21)30/h2-13,16,26H,14-15H2,1H3,(H,32,39)(H,33,40)/b13-10+/t26-/m0/s1
Definition date:	2017-08-25
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate

BVM

BVM
Name:	4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid
Formula:	C36 H34 Cl N7 O7
SMILES:	CCOC(=O)[CH]1CCCN(C1)C(=O)c2cccc3[CH](N(CCc23)C(=O)C=Cc4cc(Cl)ccc4n5cnnn5)C(=O)Nc6ccc(cc6)C(O)=O
InChi:	InChI=1S/C36H34ClN7O7/c1-2-51-36(50)24-5-4-17-42(20-24)34(47)29-7-3-6-28-27(29)16-18-43(32(28)33(46)39-26-12-8-22(9-13-26)35(48)49)31(45)15-10-23-19-25(37)11-14-30(23)44-21-38-40-41-44/h3,6-15,19,21,24,32H,2,4-5,16-18,20H2,1H3,(H,39,46)(H,48,49)/b15-10+/t24-,32-/m0/s1
Definition date:	2017-08-25
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid

SJZ

SJZ
Name:	(~{E})-3-[3-(2-methyl-3-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid
Formula:	C22 H18 O3
SMILES:	Cc1c(cccc1c2cc(C=CC(O)=O)ccc2O)c3ccccc3
InChi:	InChI=1S/C22H18O3/c1-15-18(17-6-3-2-4-7-17)8-5-9-19(15)20-14-16(10-12-21(20)23)11-13-22(24)25/h2-14,23H,1H3,(H,24,25)/b13-11+
Definition date:	2016-12-12
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	(~{E})-3-[3-(2-methyl-3-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid

9HH

9HH
Name:	~{N}-[2-(9~{H}-carbazol-1-yl)phenyl]methanesulfonamide
Formula:	C19 H16 N2 O2 S
SMILES:	C[S](=O)(=O)Nc1ccccc1c2cccc3c2[nH]c4ccccc34
InChi:	InChI=1S/C19H16N2O2S/c1-24(22,23)21-18-12-5-3-8-14(18)16-10-6-9-15-13-7-2-4-11-17(13)20-19(15)16/h2-12,20-21H,1H3
Definition date:	2017-05-20
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	~{N}-[2-(9~{H}-carbazol-1-yl)phenyl]methanesulfonamide

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