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76L

76L
Name:	[(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-[(2~{R})-2-oxidanylpropyl]azanium
Formula:	C18 H31 N7 O6
SMILES:	C[CH](O)C[NH2+][CH](CC[CH]([NH3+])C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C18H29N7O6/c1-8(26)5-21-9(2-3-10(19)18(29)30)4-11-13(27)14(28)17(31-11)25-7-24-12-15(20)22-6-23-16(12)25/h6-11,13-14,17,21,26-28H,2-5,19H2,1H3,(H,29,30)(H2,20,22,23)/p+2/t8-,9+,10-,11-,13-,14-,17-/m1/s1
Definition date:	2016-09-06
Last modified:	2016-12-16
Release date:	2016-10-05
Identifier:	[(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-[(2~{R})-2-oxidanylpropyl]azanium

78U

78U
Name:	(betaS)-beta-methyl-L-tryptophan
Formula:	C12 H14 N2 O2
SMILES:	OC(C(C(C)c2c1c(cccc1)nc2)N)=O
InChi:	InChI=1S/C12H14N2O2/c1-7(11(13)12(15)16)9-6-14-10-5-3-2-4-8(9)10/h2-7,11,14H,13H2,1H3,(H,15,16)/t7-,11-/m0/s1
Definition date:	2016-09-12
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	(betaS)-beta-methyl-L-tryptophan

79E

79E
Name:	JC96
Formula:	C21 H35 N4 O6 P
SMILES:	CC(C)C[CH](NC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(N)=O
InChi:	InChI=1S/C21H35N4O6P/c1-14(2)10-17(19(22)26)24-20(27)18(11-15(3)4)25-32(29,30)13-23-21(28)31-12-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3,(H2,22,26)(H,23,28)(H,24,27)(H2,25,29,30)/t17-,18-/m0/s1
Definition date:	2016-09-15
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	~{N}-[(2~{S})-1-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid

7AG

7AG
Name:	~{N}'-(3-aminocarbonylphenyl)-~{N}-[[1-[(2~{R})-2-phenylpropyl]-1,2,3-triazol-4-yl]methyl]pentanediamide
Formula:	C24 H28 N6 O3
SMILES:	C[CH](Cn1cc(CNC(=O)CCCC(=O)Nc2cccc(c2)C(N)=O)nn1)c3ccccc3
InChi:	InChI=1S/C24H28N6O3/c1-17(18-7-3-2-4-8-18)15-30-16-21(28-29-30)14-26-22(31)11-6-12-23(32)27-20-10-5-9-19(13-20)24(25)33/h2-5,7-10,13,16-17H,6,11-12,14-15H2,1H3,(H2,25,33)(H,26,31)(H,27,32)/t17-/m0/s1
Definition date:	2016-09-22
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	~{N}'-(3-aminocarbonylphenyl)-~{N}-[[1-[(2~{R})-2-phenylpropyl]-1,2,3-triazol-4-yl]methyl]pentanediamide

7B8

7B8
Name:	3-[2-[4-[2-[[4-[(3-aminocarbonylphenyl)amino]-4-oxidanylidene-butanoyl]amino]ethyl]-1,2,3-triazol-1-yl]ethylsulfamoyl]benzoic acid
Formula:	C24 H27 N7 O7 S
SMILES:	NC(=O)c1cccc(NC(=O)CCC(=O)NCCc2cn(CCN[S](=O)(=O)c3cccc(c3)C(O)=O)nn2)c1
InChi:	InChI=1S/C24H27N7O7S/c25-23(34)16-3-1-5-18(13-16)28-22(33)8-7-21(32)26-10-9-19-15-31(30-29-19)12-11-27-39(37,38)20-6-2-4-17(14-20)24(35)36/h1-6,13-15,27H,7-12H2,(H2,25,34)(H,26,32)(H,28,33)(H,35,36)
Definition date:	2016-09-28
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	3-[2-[4-[2-[[4-[(3-aminocarbonylphenyl)amino]-4-oxidanylidene-butanoyl]amino]ethyl]-1,2,3-triazol-1-yl]ethylsulfamoyl]benzoic acid

7BJ

7BJ
Name:	3-[2-(4-fluoranylphenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
Formula:	C16 H19 F N2 O3
SMILES:	Fc1ccc(OCCN2C(=O)NC3(CCCCC3)C2=O)cc1
InChi:	InChI=1S/C16H19FN2O3/c17-12-4-6-13(7-5-12)22-11-10-19-14(20)16(18-15(19)21)8-2-1-3-9-16/h4-7H,1-3,8-11H2,(H,18,21)
Definition date:	2016-09-29
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	3-[2-(4-fluoranylphenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

7BK

7BK
Name:	2-fluoranyl-5-[2-[(4~{R})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile
Formula:	C20 H19 F N2 O2
SMILES:	C[C]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3
InChi:	InChI=1S/C20H19FN2O2/c1-20(16-5-3-2-4-6-16)12-19(24)23(14-20)9-10-25-17-7-8-18(21)15(11-17)13-22/h2-8,11H,9-10,12,14H2,1H3/t20-/m0/s1
Definition date:	2016-09-29
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	2-fluoranyl-5-[2-[(4~{R})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile

7BP

7BP
Name:	5-[2-[(4~{S})-4-~{tert}-butyl-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]-2-fluoranyl-benzenecarbonitrile
Formula:	C17 H21 F N2 O2
SMILES:	CC(C)(C)[CH]1CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1
InChi:	InChI=1S/C17H21FN2O2/c1-17(2,3)13-9-16(21)20(11-13)6-7-22-14-4-5-15(18)12(8-14)10-19/h4-5,8,13H,6-7,9,11H2,1-3H3/t13-/m1/s1
Definition date:	2016-09-29
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	5-[2-[(4~{S})-4-~{tert}-butyl-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]-2-fluoranyl-benzenecarbonitrile

7BR

7BR
Name:	2-fluoranyl-5-[2-[(4~{S})-4-[4-methyl-1,1-bis(oxidanylidene)thian-4-yl]-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile
Formula:	C19 H23 F N2 O4 S
SMILES:	CC1(CC[S](=O)(=O)CC1)[CH]2CN(CCOc3ccc(F)c(c3)C#N)C(=O)C2
InChi:	InChI=1S/C19H23FN2O4S/c1-19(4-8-27(24,25)9-5-19)15-11-18(23)22(13-15)6-7-26-16-2-3-17(20)14(10-16)12-21/h2-3,10,15H,4-9,11,13H2,1H3/t15-/m1/s1
Definition date:	2016-09-29
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	2-fluoranyl-5-[2-[(4~{S})-4-[4-methyl-1,1-bis(oxidanylidene)thian-4-yl]-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile

7BW

7BW
Name:	5-[2-(4,4-dimethyl-2-oxidanylidene-pyrrolidin-1-yl)ethoxy]-2-fluoranyl-benzenecarbonitrile
Formula:	C15 H17 F N2 O2
SMILES:	CC1(C)CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1
InChi:	InChI=1S/C15H17FN2O2/c1-15(2)8-14(19)18(10-15)5-6-20-12-3-4-13(16)11(7-12)9-17/h3-4,7H,5-6,8,10H2,1-2H3
Definition date:	2016-09-30
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	5-[2-(4,4-dimethyl-2-oxidanylidene-pyrrolidin-1-yl)ethoxy]-2-fluoranyl-benzenecarbonitrile

7BX

7BX
Name:	3-cyano-~{N}-cyclopropyl-benzenesulfonamide
Formula:	C10 H10 N2 O2 S
SMILES:	O=[S](=O)(NC1CC1)c2cccc(c2)C#N
InChi:	InChI=1S/C10H10N2O2S/c11-7-8-2-1-3-10(6-8)15(13,14)12-9-4-5-9/h1-3,6,9,12H,4-5H2
Definition date:	2016-09-30
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	3-cyano-~{N}-cyclopropyl-benzenesulfonamide

7FM

7FM
Name:	25-(methylsulfonyl)-8-(trifluoromethyl)-5,17,18,21,22,23,24,25-octahydro-12H-7,11-(azeno)-16,13-(metheno)pyrido[3,2-i]pyrrolo[1,2-q][1,3,7,11,17]pentaazacyclohenicosin-20(6H)-one
Formula:	C25 H26 F3 N7 O3 S
SMILES:	c4c2Nc1ncc(c(n1)NCc5c(N(CCCCC(N3c(c(c2)CC3)c4)=O)S(=O)(=O)C)nccc5)C(F)(F)F
InChi:	InChI=1S/C25H26F3N7O3S/c1-39(37,38)35-11-3-2-6-21(36)34-12-9-16-13-18(7-8-20(16)34)32-24-31-15-19(25(26,27)28)22(33-24)30-14-17-5-4-10-29-23(17)35/h4-5,7-8,10,13,15H,2-3,6,9,11-12,14H2,1H3,(H2,30,31,32,33)
Definition date:	2016-10-18
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	25-(methylsulfonyl)-8-(trifluoromethyl)-5,17,18,21,22,23,24,25-octahydro-12H-7,11-(azeno)-16,13-(metheno)pyrido[3,2-i]pyrrolo[1,2-q][1,3,7,11,17]pentaazacyclohenicosin-20(6H)-one

7VM

7VM
Name:	N-methyl-N-[(2-{1-[2-(methylamino)ethyl]piperidin-4-yl}pyridin-4-yl)methyl]-3-phenoxybenzamide
Formula:	C28 H34 N4 O2
SMILES:	C1CN(CCC1c2nccc(c2)CN(C)C(c4cc(Oc3ccccc3)ccc4)=O)CCNC
InChi:	InChI=1S/C28H34N4O2/c1-29-15-18-32-16-12-23(13-17-32)27-19-22(11-14-30-27)21-31(2)28(33)24-7-6-10-26(20-24)34-25-8-4-3-5-9-25/h3-11,14,19-20,23,29H,12-13,15-18,21H2,1-2H3
Definition date:	2016-12-08
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	N-methyl-N-[(2-{1-[2-(methylamino)ethyl]piperidin-4-yl}pyridin-4-yl)methyl]-3-phenoxybenzamide

LBU

LBU
Name:	methyl (2S)-4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2,5-dihydrofuran-2-carboxylate
Formula:	C19 H16 O7
SMILES:	c1cc(O)ccc1CC2(C(=O)OC)OC(C(=C2c3ccc(cc3)O)O)=O
InChi:	InChI=1S/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,20-22H,10H2,1H3/t19-/m0/s1
Definition date:	2016-07-29
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	methyl (2S)-4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2,5-dihydrofuran-2-carboxylate

7K4

7K4
Name:	2-fluoranyl-5-[2-[(4~{S})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile
Formula:	C20 H19 F N2 O2
SMILES:	C[C]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3
InChi:	InChI=1S/C20H19FN2O2/c1-20(16-5-3-2-4-6-16)12-19(24)23(14-20)9-10-25-17-7-8-18(21)15(11-17)13-22/h2-8,11H,9-10,12,14H2,1H3/t20-/m1/s1
Definition date:	2016-11-03
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	2-fluoranyl-5-[2-[(4~{S})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile

4XA

4XA
Name:	3-(5,6-dimethyl-2H-isoindol-2-yl)-N'-[(E)-furan-2-ylmethylidene]benzohydrazide
Formula:	C22 H19 N3 O2
SMILES:	c1c(C)c(cc2c1cn(c2)c4cc(C(=O)NN=[C@H]c3occc3)ccc4)C
InChi:	InChI=1S/C22H19N3O2/c1-15-9-18-13-25(14-19(18)10-16(15)2)20-6-3-5-17(11-20)22(26)24-23-12-21-7-4-8-27-21/h3-14H,1-2H3,(H,24,26)/b23-12+
Definition date:	2015-06-16
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	3-(5,6-dimethyl-2H-isoindol-2-yl)-N'-[(E)-furan-2-ylmethylidene]benzohydrazide

62B

62B
Name:	Lefamulin
Formula:	C28 H45 N O5 S
SMILES:	C1(C(C(CC(C3(C)C2C(CCC12CCC3C)=O)OC(CSC4CCC(CC4O)N)=O)(C)C=C)O)C
InChi:	InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+/m1/s1
Definition date:	2016-01-15
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanyl}acetate

69Z

69Z
Name:	[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone
Formula:	C16 H15 Cl N4 O S
SMILES:	c1(ccc(cc1)C2CCCN2C(c3sc4n(n3)c(C)nc4)=O)Cl
InChi:	InChI=1S/C16H15ClN4OS/c1-10-18-9-14-21(10)19-15(23-14)16(22)20-8-2-3-13(20)11-4-6-12(17)7-5-11/h4-7,9,13H,2-3,8H2,1H3/t13-/m0/s1
Definition date:	2016-02-23
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone

6A6

6A6
Name:	(3-amino-1H-indazol-5-yl)[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methanone
Formula:	C19 H19 F N4 O
SMILES:	c4(ccc(C3N(C(c1ccc2c(c1)c(nn2)N)=O)CCCC3)cc4)F
InChi:	InChI=1S/C19H19FN4O/c20-14-7-4-12(5-8-14)17-3-1-2-10-24(17)19(25)13-6-9-16-15(11-13)18(21)23-22-16/h4-9,11,17H,1-3,10H2,(H3,21,22,23)/t17-/m0/s1
Definition date:	2016-02-25
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	(3-amino-1H-indazol-5-yl)[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methanone

6A7

6A7
Name:	[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)methanone
Formula:	C18 H17 Cl N4 O
SMILES:	c1(Cl)ccc(cc1)C2N(CCC2)C(c4cc3c(C)nnc3nc4)=O
InChi:	InChI=1S/C18H17ClN4O/c1-11-15-9-13(10-20-17(15)22-21-11)18(24)23-8-2-3-16(23)12-4-6-14(19)7-5-12/h4-7,9-10,16H,2-3,8H2,1H3,(H,20,21,22)/t16-/m0/s1
Definition date:	2016-02-25
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)methanone

6HY

6HY
Name:	4-oxidanylidene-4-(6-oxidanylidene-1~{H}-pyridin-3-yl)butanoic acid
Formula:	C9 H9 N O4
SMILES:	OC(=O)CCC(=O)C1=CNC(=O)C=C1
InChi:	InChI=1S/C9H9NO4/c11-7(2-4-9(13)14)6-1-3-8(12)10-5-6/h1,3,5H,2,4H2,(H,10,12)(H,13,14)
Definition date:	2015-12-24
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	4-oxidanylidene-4-(6-oxidanylidene-1~{H}-pyridin-3-yl)butanoic acid

6JA

6JA
Name:	2-[5-ethyl-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-yl]ethyl selenocyanate
Formula:	C9 H11 N3 O3 Se
SMILES:	CCC1(CC[Se]C#N)C(=O)NC(=O)NC1=O
InChi:	InChI=1S/C9H11N3O3Se/c1-2-9(3-4-16-5-10)6(13)11-8(15)12-7(9)14/h2-4H2,1H3,(H2,11,12,13,14,15)
Definition date:	2016-05-25
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	2-[5-ethyl-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-yl]ethyl selenocyanate

6JW

6JW
Name:	5-(2-bromoethyl)-5-ethyl-1,3-diazinane-2,4,6-trione
Formula:	C8 H11 Br N2 O3
SMILES:	CCC1(CCBr)C(=O)NC(=O)NC1=O
InChi:	InChI=1S/C8H11BrN2O3/c1-2-8(3-4-9)5(12)10-7(14)11-6(8)13/h2-4H2,1H3,(H2,10,11,12,13,14)
Definition date:	2016-05-26
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	5-(2-bromoethyl)-5-ethyl-1,3-diazinane-2,4,6-trione

6MG

6MG
Name:	N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2S)-2,3,3-trimethylbutyl]-L-leucinamide
Formula:	C22 H38 N3 O5 P
SMILES:	C(CC(C)C)(C(=O)NCC(C(C)(C)C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
InChi:	InChI=1S/C22H38N3O5P/c1-16(2)12-19(20(26)23-13-17(3)22(4,5)6)25-31(28,29)15-24-21(27)30-14-18-10-8-7-9-11-18/h7-11,16-17,19H,12-15H2,1-6H3,(H,23,26)(H,24,27)(H2,25,28,29)/t17-,19+/m1/s1
Definition date:	2016-05-09
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2S)-2,3,3-trimethylbutyl]-L-leucinamide

6NG

6NG
Name:	N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2R)-2,3,3-trimethylbutyl]-L-leucinamide
Formula:	C22 H38 N3 O5 P
SMILES:	c1ccccc1COC(=O)NCP(NC(C(NCC(C)C(C)(C)C)=O)CC(C)C)(=O)O
InChi:	InChI=1S/C22H38N3O5P/c1-16(2)12-19(20(26)23-13-17(3)22(4,5)6)25-31(28,29)15-24-21(27)30-14-18-10-8-7-9-11-18/h7-11,16-17,19H,12-15H2,1-6H3,(H,23,26)(H,24,27)(H2,25,28,29)/t17-,19-/m0/s1
Definition date:	2016-05-09
Last modified:	2016-12-16
Release date:	2016-12-21
Identifier:	N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2R)-2,3,3-trimethylbutyl]-L-leucinamide

<969 970 971 972 973 974 975976977 978 979 980 981 982 983 984 >

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