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EZG

EZG
Name:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-histidinamide
Formula:	C15 H19 N5 O5
SMILES:	c2(CC(N)C(NC(C(c1ccc([N+]([O-])=O)cc1)O)CO)=O)ncnc2
InChi:	InChI=1S/C15H19N5O5/c16-12(5-10-6-17-8-18-10)15(23)19-13(7-21)14(22)9-1-3-11(4-2-9)20(24)25/h1-4,6,8,12-14,21-22H,5,7,16H2,(H,17,18)(H,19,23)/t12-,13+,14+/m0/s1
Definition date:	2018-02-16
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-histidinamide

EZM

EZM
Name:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-lysinamide
Formula:	C15 H24 N4 O5
SMILES:	c1cc([N+]([O-])=O)ccc1C(O)C(NC(C(N)CCCCN)=O)CO
InChi:	InChI=1S/C15H24N4O5/c16-8-2-1-3-12(17)15(22)18-13(9-20)14(21)10-4-6-11(7-5-10)19(23)24/h4-7,12-14,20-21H,1-3,8-9,16-17H2,(H,18,22)/t12-,13+,14+/m0/s1
Definition date:	2018-02-16
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-lysinamide

EZP

EZP
Name:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-D-histidinamide
Formula:	C15 H19 N5 O5
SMILES:	c1cc(N(=O)=O)ccc1C(O)C(NC(C(Cc2cncn2)N)=O)CO
InChi:	InChI=1S/C15H19N5O5/c16-12(5-10-6-17-8-18-10)15(23)19-13(7-21)14(22)9-1-3-11(4-2-9)20(24)25/h1-4,6,8,12-14,21-22H,5,7,16H2,(H,17,18)(H,19,23)/t12-,13-,14-/m1/s1
Definition date:	2018-02-16
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-D-histidinamide

F57

F57
Name:	(2R)-1-(decanoyloxy)-3-(phosphonooxy)propan-2-yl octadecanoate
Formula:	C31 H61 O8 P
SMILES:	CCCCCCCCCCCCCCCCCC(=O)OC(COP(=O)(O)O)COC(=O)CCCCCCCCC
InChi:	InChI=1S/C31H61O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/t29-/m1/s1
Definition date:	2018-03-01
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(2R)-1-(decanoyloxy)-3-(phosphonooxy)propan-2-yl octadecanoate

BJQ

BJQ
Name:	[(2~{S})-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]azanium
Formula:	C10 H14 N O2
SMILES:	COC(=O)[CH]([NH3+])Cc1ccccc1
InChi:	InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/p+1/t9-/m0/s1
Definition date:	2017-10-06
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	[(2~{S})-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]azanium

A8Q

A8Q
Name:	[3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium
Formula:	C16 H19 Cl N
SMILES:	CC(C)c1ccccc1c2ccc(C[NH3+])cc2Cl
InChi:	InChI=1S/C16H18ClN/c1-11(2)13-5-3-4-6-14(13)15-8-7-12(10-18)9-16(15)17/h3-9,11H,10,18H2,1-2H3/p+1
Definition date:	2017-08-17
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	[3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium

CG8

CG8
Name:	(2~{S})-2-azanyl-3-[6-methyl-2,4-bis(oxidanylidene)-5,7-dihydropyrrolo[3,4-d]pyrimidin-1-yl]propanoic acid
Formula:	C10 H14 N4 O4
SMILES:	CN1CC2=C(C1)C(=O)NC(=O)N2C[CH](N)C(O)=O
InChi:	InChI=1S/C10H14N4O4/c1-13-2-5-7(4-13)14(3-6(11)9(16)17)10(18)12-8(5)15/h6H,2-4,11H2,1H3,(H,16,17)(H,12,15,18)/t6-/m0/s1
Definition date:	2017-11-27
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(2~{S})-2-azanyl-3-[6-methyl-2,4-bis(oxidanylidene)-5,7-dihydropyrrolo[3,4-d]pyrimidin-1-yl]propanoic acid

CGW

CGW
Name:	(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid
Formula:	C9 H11 N3 O4 S
SMILES:	N[CH](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O
InChi:	InChI=1S/C9H11N3O4S/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h5H,1-3,10H2,(H,14,15)(H,11,13,16)/t5-/m0/s1
Definition date:	2017-11-27
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid

FI8

FI8
Name:	Fidaxomicin
Formula:	C52 H74 Cl2 O18
SMILES:	CC[CH]1C=C(C)[CH](O)CC=CC=C(CO[CH]2O[CH](C)[CH](OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)[CH](O)[CH]2OC)C(=O)O[CH](CC=C(C)C=C(C)[CH]1O[CH]4OC(C)(C)[CH](OC(=O)C(C)C)[CH](O)[CH]4O)[CH](C)O
InChi:	InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1
Definition date:	2017-12-20
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[[(3~{E},5~{E},8~{S},9~{E},11~{S},12~{R},13~{E},15~{E},18~{S})-12-[(2~{R},3~{S},4~{R},5~{S})-6,6-dimethyl-5-(2-methylpropanoyloxy)-3,4-bis(oxidanyl)oxan-2-yl]oxy-11-ethyl-9,13,15-trimethyl-8-oxidanyl-18-[(1~{R})-1-oxidanylethyl]-2-oxidanylidene-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-5-methoxy-2-methyl-4-oxidanyl-oxan-3-yl] 3,5-bis(chloranyl)-2-ethyl-4,6-bis(oxidanyl)benzoate

D03

D03
Name:	(S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide
Formula:	C33 H36 N4 O5
SMILES:	O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3ccccc3)C(=O)NCc4ccccc4
InChi:	InChI=1S/C33H36N4O5/c38-29(17-16-23-10-4-1-5-11-23)36-28(20-24-12-6-2-7-13-24)32(41)37-27(21-26-18-19-34-31(26)40)30(39)33(42)35-22-25-14-8-3-9-15-25/h1-17,26-28,30,39H,18-22H2,(H,34,40)(H,35,42)(H,36,38)(H,37,41)/b17-16+/t26-,27-,28-,30-/m0/s1
Definition date:	2017-02-06
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(2~{S},3~{S})-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)-3-[[(2~{S})-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]butanamide

8J2

8J2
Name:	propan-2-yl ~{N}-[(2~{S},4~{R})-6-(3-acetamidophenyl)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate
Formula:	C24 H29 N3 O4
SMILES:	CC(C)OC(=O)N[CH]1C[CH](C)N(C(C)=O)c2ccc(cc12)c3cccc(NC(C)=O)c3
InChi:	InChI=1S/C24H29N3O4/c1-14(2)31-24(30)26-22-11-15(3)27(17(5)29)23-10-9-19(13-21(22)23)18-7-6-8-20(12-18)25-16(4)28/h6-10,12-15,22H,11H2,1-5H3,(H,25,28)(H,26,30)/t15-,22+/m0/s1
Definition date:	2017-02-08
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	propan-2-yl ~{N}-[(2~{S},4~{R})-6-(3-acetamidophenyl)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate

8KB

8KB
Name:	(6~{R})-1,4-oxazepan-6-ol
Formula:	C5 H11 N O2
SMILES:	O[CH]1CNCCOC1
InChi:	InChI=1S/C5H11NO2/c7-5-3-6-1-2-8-4-5/h5-7H,1-4H2/t5-/m1/s1
Definition date:	2017-02-09
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(6~{R})-1,4-oxazepan-6-ol

8MQ

8MQ
Name:	2-(azepan-1-yl)-1-(1~{H}-indol-3-yl)propan-1-one
Formula:	C17 H22 N2 O
SMILES:	CC(N1CCCCCC1)C(=O)c2c[nH]c3ccccc23
InChi:	InChI=1S/C17H22N2O/c1-13(19-10-6-2-3-7-11-19)17(20)15-12-18-16-9-5-4-8-14(15)16/h4-5,8-9,12-13,18H,2-3,6-7,10-11H2,1H3
Definition date:	2017-02-12
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	2-(azepan-1-yl)-1-(1~{H}-indol-3-yl)propan-1-one

EY7

EY7
Name:	3-(3-methoxyquinoxalin-2-yl)propanoic acid
Formula:	C12 H12 N2 O3
SMILES:	OC(=O)CCc2c(nc1c(cccc1)n2)OC
InChi:	InChI=1S/C12H12N2O3/c1-17-12-10(6-7-11(15)16)13-8-4-2-3-5-9(8)14-12/h2-5H,6-7H2,1H3,(H,15,16)
Definition date:	2018-02-12
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	3-(3-methoxyquinoxalin-2-yl)propanoic acid

EYA

EYA
Name:	3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
Formula:	C12 H12 N2 O3
SMILES:	C=1(N(C)C(=O)c2c(N=1)cccc2)CCC(O)=O
InChi:	InChI=1S/C12H12N2O3/c1-14-10(6-7-11(15)16)13-9-5-3-2-4-8(9)12(14)17/h2-5H,6-7H2,1H3,(H,15,16)
Definition date:	2018-02-12
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid

EYJ

EYJ
Name:	3-(1,3-benzothiazol-2-yl)propanoic acid
Formula:	C10 H9 N O2 S
SMILES:	C(Cc1sc2c(n1)cccc2)C(O)=O
InChi:	InChI=1S/C10H9NO2S/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-4H,5-6H2,(H,12,13)
Definition date:	2018-02-12
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	3-(1,3-benzothiazol-2-yl)propanoic acid

EYM

EYM
Name:	3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
Formula:	C12 H12 N2 O3
SMILES:	c2ccc1c(N=C(C(=O)N1C)CCC(O)=O)c2
InChi:	InChI=1S/C12H12N2O3/c1-14-10-5-3-2-4-8(10)13-9(12(14)17)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
Definition date:	2018-02-12
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid

EYP

EYP
Name:	3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid
Formula:	C14 H12 N2 O4 S2
SMILES:	OC(CCc3sc2c(cc1c(sc(CCC(O)=O)n1)c2)n3)=O
InChi:	InChI=1S/C14H12N2O4S2/c17-13(18)3-1-11-15-7-5-8-10(6-9(7)21-11)22-12(16-8)2-4-14(19)20/h5-6H,1-4H2,(H,17,18)(H,19,20)
Definition date:	2018-02-12
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid

EYY

EYY
Name:	3-(quinolin-2-yl)propanoic acid
Formula:	C12 H11 N O2
SMILES:	C(C(O)=O)Cc2ccc1ccccc1n2
InChi:	InChI=1S/C12H11NO2/c14-12(15)8-7-10-6-5-9-3-1-2-4-11(9)13-10/h1-6H,7-8H2,(H,14,15)
Definition date:	2018-02-12
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	3-(quinolin-2-yl)propanoic acid

B9Q

B9Q
Name:	~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(6-methoxypyridin-3-yl)propan-2-yl]cyclopropanecarboxamide
Formula:	C26 H25 F N4 O3
SMILES:	COc1ccc(cn1)[CH](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[CH](C)NC(=O)C5CC5
InChi:	InChI=1S/C26H25FN4O3/c1-16(30-26(32)17-3-4-17)25(18-5-12-24(33-2)28-14-18)34-22-10-11-23-19(13-22)15-29-31(23)21-8-6-20(27)7-9-21/h5-17,25H,3-4H2,1-2H3,(H,30,32)/t16-,25-/m0/s1
Definition date:	2017-09-28
Last modified:	2018-02-16
Release date:	2018-02-21
Identifier:	~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(6-methoxypyridin-3-yl)propan-2-yl]cyclopropanecarboxamide

B9T

B9T
Name:	~{N}-[(1~{R},2~{S})-1-(2-bromanyl-4-cyano-phenoxy)-1-(2-cyclopropylpyrimidin-5-yl)propan-2-yl]-2,2-bis(fluoranyl)propanamide
Formula:	C20 H19 Br F2 N4 O2
SMILES:	C[CH](NC(=O)C(C)(F)F)[CH](Oc1ccc(cc1Br)C#N)c2cnc(nc2)C3CC3
InChi:	InChI=1S/C20H19BrF2N4O2/c1-11(27-19(28)20(2,22)23)17(14-9-25-18(26-10-14)13-4-5-13)29-16-6-3-12(8-24)7-15(16)21/h3,6-7,9-11,13,17H,4-5H2,1-2H3,(H,27,28)/t11-,17-/m0/s1
Definition date:	2017-09-28
Last modified:	2018-02-16
Release date:	2018-02-21
Identifier:	~{N}-[(1~{R},2~{S})-1-(2-bromanyl-4-cyano-phenoxy)-1-(2-cyclopropylpyrimidin-5-yl)propan-2-yl]-2,2-bis(fluoranyl)propanamide

B9W

B9W
Name:	2,2-bis(fluoranyl)-~{N}-[(1~{R},2~{S})-3-methyl-1-[1-(1-methyl-6-oxidanylidene-pyridin-3-yl)indazol-5-yl]oxy-1-phenyl-butan-2-yl]propanamide
Formula:	C27 H28 F2 N4 O3
SMILES:	CC(C)[CH](NC(=O)C(C)(F)F)[CH](Oc1ccc2n(ncc2c1)C3=CN(C)C(=O)C=C3)c4ccccc4
InChi:	InChI=1S/C27H28F2N4O3/c1-17(2)24(31-26(35)27(3,28)29)25(18-8-6-5-7-9-18)36-21-11-12-22-19(14-21)15-30-33(22)20-10-13-23(34)32(4)16-20/h5-17,24-25H,1-4H3,(H,31,35)/t24-,25+/m0/s1
Definition date:	2017-09-28
Last modified:	2018-02-16
Release date:	2018-02-21
Identifier:	2,2-bis(fluoranyl)-~{N}-[(1~{R},2~{S})-3-methyl-1-[1-(1-methyl-6-oxidanylidene-pyridin-3-yl)indazol-5-yl]oxy-1-phenyl-butan-2-yl]propanamide

8SQ

8SQ
Name:	3-naphthalen-1-yl-~{N}-oxidanyl-propanamide
Formula:	C13 H13 N O2
SMILES:	ONC(=O)CCc1cccc2ccccc12
InChi:	InChI=1S/C13H13NO2/c15-13(14-16)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,16H,8-9H2,(H,14,15)
Definition date:	2017-03-03
Last modified:	2018-02-16
Release date:	2018-02-21
Identifier:	3-naphthalen-1-yl-~{N}-oxidanyl-propanamide

EU4

EU4
Name:	1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C26 H19 F3 N6
SMILES:	c34c(C#Cc2c1c(ncnc1N)n(C(C)C)n2)cccc3cc(nc4)c5cc(ccc5)C(F)(F)F
InChi:	InChI=1S/C26H19F3N6/c1-15(2)35-25-23(24(30)32-14-33-25)21(34-35)10-9-16-5-3-6-17-12-22(31-13-20(16)17)18-7-4-8-19(11-18)26(27,28)29/h3-8,11-15H,1-2H3,(H2,30,32,33)
Definition date:	2018-01-31
Last modified:	2018-02-16
Release date:	2018-02-21
Identifier:	1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

9HQ

9HQ
Name:	(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide
Formula:	C23 H24 Cl N5 O2
SMILES:	CCNC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14
InChi:	InChI=1S/C23H24ClN5O2/c1-5-25-23(30)13(2)20-22-28-27-14(3)29(22)19-12-17(31-4)10-11-18(19)21(26-20)15-6-8-16(24)9-7-15/h6-13,20H,5H2,1-4H3,(H,25,30)/t13-,20+/m1/s1
Definition date:	2017-05-24
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide

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